| Structure info | |
|---|---|
| Layer group | cm11 |
| Layer group number | 13 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.092 |
| Heat of formation [eV/atom] | -0.089 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 13 |
| Layer group | cm11 |
| Space group number (bulk in AA-stacking) | 8 |
| Space group (bulk in AA-stacking) | Cm |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AgI2CuSeS |
| Stoichiometry | ABCDE2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 17.690 |
| Thickness [Å] | 6.643 |
| AgCuSSeI2 (1AgCuSSeI2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.09 |
| Energy above convex hull [eV/atom] | 0.09 |
| Monolayers from C2DB | |
|---|---|
| Ag2I2 (2AgI-1) | -0.26 eV/atom |
| Ag2I2 (2AgI-2) | -0.25 eV/atom |
| Ag6I6 (6AgI-1) | -0.24 eV/atom |
| Ag5I5 (5AgI-1) | -0.24 eV/atom |
| Ag6I6 (6AgI-2) | -0.23 eV/atom |
| Ag2I2 (2AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-3) | -0.22 eV/atom |
| Ag6I6 (6AgI-4) | -0.21 eV/atom |
| Ag3I3 (3AgI-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-1) | -0.21 eV/atom |
| S4Cu6 (2S2Cu3-2) | -0.21 eV/atom |
| Ag3I3 (3AgI-2) | -0.21 eV/atom |
| AgCuI2 (1AgCuI2-1) | -0.20 eV/atom |
| AgI (1AgI-1) | -0.20 eV/atom |
| Ag2I2 (2AgI-4) | -0.19 eV/atom |
| Ag6I8 (2Ag3I4-1) | -0.19 eV/atom |
| I12Ag15 (3I4Ag5-1) | -0.17 eV/atom |
| Cu2I2 (2CuI-1) | -0.17 eV/atom |
| S2Cu4 (2SCu2-1) | -0.16 eV/atom |
| Cu2I2 (2CuI-2) | -0.16 eV/atom |
| Ag6I12 (6AgI2-1) | -0.16 eV/atom |
| Ag2Cu2I6 (2AgCuI3-1) | -0.15 eV/atom |
| Cu3I3 (3CuI-1) | -0.15 eV/atom |
| Cu4I4Se4 (4CuISe-1) | -0.15 eV/atom |
| Ag3I5 (1Ag3I5-1) | -0.14 eV/atom |
| Cu2I2Se4 (2CuISe2-1) | -0.14 eV/atom |
| Cu5I5 (5CuI-1) | -0.14 eV/atom |
| Cu6I6 (6CuI-1) | -0.14 eV/atom |
| Cu4I4 (4CuI-1) | -0.13 eV/atom |
| Cu2I2S4 (2CuIS2-1) | -0.13 eV/atom |
| S2Cu4 (2SCu2-2) | -0.13 eV/atom |
| CuI2 (1CuI2-1) | -0.13 eV/atom |
| Ag2I6 (2AgI3-1) | -0.13 eV/atom |
| S4Cu6 (2S2Cu3-3) | -0.12 eV/atom |
| Ag2I2Se4 (2AgISe2-1) | -0.12 eV/atom |
| Ag4I8 (4AgI2-1) | -0.12 eV/atom |
| Cu2I3 (1Cu2I3-1) | -0.12 eV/atom |
| Cu4I6 (2Cu2I3-1) | -0.12 eV/atom |
| Ag2I4 (2AgI2-1) | -0.12 eV/atom |
| Se2Cu3 (1Se2Cu3-1) | -0.11 eV/atom |
| Se2Cu4 (2SeCu2-1) | -0.11 eV/atom |
| Ag2Cu2I8 (2AgCuI4-1) | -0.11 eV/atom |
| S4Cu6 (2S2Cu3-4) | -0.11 eV/atom |
| Cu4I4S4 (4CuIS-1) | -0.11 eV/atom |
| Cu3I6 (3CuI2-1) | -0.11 eV/atom |
| Ag2I6 (2AgI3-2) | -0.11 eV/atom |
| S6Cu12 (6SCu2-1) | -0.10 eV/atom |
| Cu9I11 (1Cu9I11-1) | -0.10 eV/atom |
| Cu6I6 (6CuI-2) | -0.10 eV/atom |
| Cu2S2 (2CuS-1) | -0.10 eV/atom |
| Cu3I3 (3CuI-2) | -0.10 eV/atom |
| Cu6I6 (6CuI-3) | -0.10 eV/atom |
| Cu3I3 (3CuI-3) | -0.10 eV/atom |
| Ag4I8 (4AgI2-2) | -0.10 eV/atom |
| Ag4I12 (4AgI3-1) | -0.09 eV/atom |
| Cu3I3 (3CuI-4) | -0.09 eV/atom |
| Cu2I4 (2CuI2-1) | -0.09 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| SeCu2I2 (1SeCu2I2-1) | -0.09 eV/atom |
| AgCuSSeI2, (1AgCuSSeI2-1) | -0.09 eV/atom |
| Cu3I5 (1Cu3I5-1) | -0.09 eV/atom |
| Ag2I2S4 (2AgIS2-1) | -0.09 eV/atom |
| Cu2S2 (2CuS-2) | -0.09 eV/atom |
| Cu2Se2 (2CuSe-1) | -0.09 eV/atom |
| Cu4I4 (4CuI-2) | -0.09 eV/atom |
| CuI (1CuI-1) | -0.08 eV/atom |
| Ag4I4Se4 (4AgISe-1) | -0.08 eV/atom |
| Cu2Se2 (2CuSe-2) | -0.08 eV/atom |
| Cu4I8 (4CuI2-1) | -0.08 eV/atom |
| Cu4I8 (4CuI2-2) | -0.08 eV/atom |
| Ag2I4 (2AgI2-2) | -0.08 eV/atom |
| S2Ag4 (2SAg2-1) | -0.08 eV/atom |
| Ag2Cu2Se2 (2AgCuSe-1) | -0.07 eV/atom |
| S4Ag8 (4SAg2-1) | -0.07 eV/atom |
| Cu3I4 (1Cu3I4-1) | -0.07 eV/atom |
| Cu2Se2 (2CuSe-3) | -0.07 eV/atom |
| AgI3 (1AgI3-1) | -0.07 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Se5Cu6 (1Se5Cu6-1) | -0.07 eV/atom |
| AgI2 (1AgI2-1) | -0.06 eV/atom |
| AgI2 (1AgI2-2) | -0.06 eV/atom |
| Ag2Cu2Se2 (2AgCuSe-2) | -0.06 eV/atom |
| AgCu2Se2 (1AgCu2Se2-1) | -0.06 eV/atom |
| Cu2I4 (2CuI2-2) | -0.06 eV/atom |
| Cu4I6 (2Cu2I3-2) | -0.05 eV/atom |
| CuI2 (1CuI2-2) | -0.05 eV/atom |
| Cu2S2 (2CuS-3) | -0.05 eV/atom |
| Se2Cu4 (2SeCu2-2) | -0.04 eV/atom |
| S2Ag4 (2SAg2-2) | -0.04 eV/atom |
| Cu2Se2 (2CuSe-4) | -0.04 eV/atom |
| AgCuI2S2 (1AgCuI2S2-1) | -0.03 eV/atom |
| Cu2S4 (2CuS2-1) | -0.03 eV/atom |
| SeCu3I3S3 (1SeCu3I3S3-1) | -0.03 eV/atom |
| Cu2I5 (1Cu2I5-1) | -0.03 eV/atom |
| AgCu2I2S2 (1AgCu2I2S2-1) | -0.03 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| AgCuSI3 (1AgCuSI3-1) | -0.02 eV/atom |
| Ag4I4S4 (4AgIS-1) | -0.02 eV/atom |
| AgSeI2 (1AgSeI2-1) | -0.01 eV/atom |
| SeAg2I2S2 (1SeAg2I2S2-1) | -0.00 eV/atom |
| Cu2I2Se2 (2CuISe-1) | -0.00 eV/atom |
| Cu2S2 (2CuS-4) | -0.00 eV/atom |
| Cu2Se4 (2CuSe2-1) | -0.00 eV/atom |
| S4Ag8 (4SAg2-2) | 0.00 eV/atom |
| Ag2I2Se2 (2AgISe-1) | 0.01 eV/atom |
| Cu2Se2 (2CuSe-5) | 0.02 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| AgI2 (1AgI2-3) | 0.03 eV/atom |
| CuSe2 (1CuSe2-1) | 0.03 eV/atom |
| Cu2S2 (2CuS-5) | 0.03 eV/atom |
| Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
| Ag6S6 (6AgS-1) | 0.03 eV/atom |
| AgCuSe2 (1AgCuSe2-1) | 0.03 eV/atom |
| Cu2S2 (2CuS-6) | 0.04 eV/atom |
| Cu2I2S2 (2CuIS-1) | 0.05 eV/atom |
| Cu2I6 (2CuI3-1) | 0.05 eV/atom |
| Ag2Se4 (2AgSe2-1) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-2) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-3) | 0.06 eV/atom |
| Ag2S2 (2AgS-1) | 0.06 eV/atom |
| Ag2S4 (2AgS2-1) | 0.07 eV/atom |
| Ag4S6 (2Ag2S3-1) | 0.07 eV/atom |
| Ag2I6 (2AgI3-3) | 0.07 eV/atom |
| Ag2I6 (2AgI3-4) | 0.07 eV/atom |
| Ag4S6 (2Ag2S3-2) | 0.08 eV/atom |
| AgCuSe2 (1AgCuSe2-2) | 0.08 eV/atom |
| Ag4S6 (2Ag2S3-3) | 0.08 eV/atom |
| Ag4S6 (2Ag2S3-4) | 0.09 eV/atom |
| CuI2 (1CuI2-3) | 0.09 eV/atom |
| Cu2Se4 (2CuSe2-2) | 0.10 eV/atom |
| Cu2I6 (2CuI3-2) | 0.10 eV/atom |
| AgSe2 (1AgSe2-1) | 0.11 eV/atom |
| SCu2 (1SCu2-1) | 0.12 eV/atom |
| Se2Cu4S12 (2SeCu2S6-1) | 0.12 eV/atom |
| Ag2S2 (2AgS-2) | 0.12 eV/atom |
| CuSe2 (1CuSe2-2) | 0.12 eV/atom |
| AgCuS2 (1AgCuS2-1) | 0.12 eV/atom |
| Cu2Se2 (2CuSe-6) | 0.12 eV/atom |
| SeCu2 (1SeCu2-1) | 0.14 eV/atom |
| SeAg2 (1SeAg2-1) | 0.15 eV/atom |
| Cu4S14 (2Cu2S7-1) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
| CuS2 (1CuS2-1) | 0.16 eV/atom |
| CuSe2 (1CuSe2-3) | 0.17 eV/atom |
| Ag2I2S2 (2AgIS-1) | 0.17 eV/atom |
| Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
| AgCuS2 (1AgCuS2-2) | 0.19 eV/atom |
| Ag4Se4S12 (4AgSeS3-1) | 0.19 eV/atom |
| Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
| Ag4S16 (4AgS4-1) | 0.20 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| AgSe2 (1AgSe2-2) | 0.22 eV/atom |
| CuS2 (1CuS2-2) | 0.22 eV/atom |
| SAg2 (1SAg2-1) | 0.23 eV/atom |
| Ag2S2 (2AgS-3) | 0.23 eV/atom |
| Se2Ag4S12 (2SeAg2S6-1) | 0.24 eV/atom |
| SeCu2S3 (1SeCu2S3-1) | 0.24 eV/atom |
| Ag2S2 (2AgS-4) | 0.25 eV/atom |
| Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
| Cu2S5 (1Cu2S5-1) | 0.27 eV/atom |
| Ag2S2 (2AgS-5) | 0.28 eV/atom |
| CuS2 (1CuS2-3) | 0.28 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| AgS2 (1AgS2-1) | 0.30 eV/atom |
| Ag2S5 (1Ag2S5-1) | 0.30 eV/atom |
| SeCu2S4 (1SeCu2S4-1) | 0.30 eV/atom |
| Ag2S2 (2AgS-6) | 0.30 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| AgSe2 (1AgSe2-3) | 0.32 eV/atom |
| SeAg2S4 (1SeAg2S4-1) | 0.34 eV/atom |
| Ag2S4 (2AgS2-2) | 0.37 eV/atom |
| AgS2 (1AgS2-2) | 0.43 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| AgS2 (1AgS2-3) | 0.49 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Bulk crystals from OQMD123 | |
|---|---|
| AgI | -0.27 eV/atom |
| Cu6S6 | -0.21 eV/atom |
| CuI | -0.16 eV/atom |
| Cu6Se4 | -0.15 eV/atom |
| Cu6Se6 | -0.14 eV/atom |
| Cu2S4 | -0.12 eV/atom |
| Cu6I6Se18 | -0.11 eV/atom |
| Cu2Se4 | -0.10 eV/atom |
| Ag4S2 | -0.07 eV/atom |
| Ag8Se4 | -0.07 eV/atom |
| Ag4 | 0.00 eV/atom |
| Cu | 0.00 eV/atom |
| I4 | 0.00 eV/atom |
| S48 | 0.00 eV/atom |
| Se3 | 0.00 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 43.47 | 6.03 | -3.72 |
| yy | 6.36 | 13.60 | -0.52 |
| xy | -3.75 | -1.75 | 14.54 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 12.53 N/m |
| Eigenvalue 1 | 13.89 N/m |
| Eigenvalue 2 | 45.20 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.538 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | 0.03 |
| 1 | Ag | 0.33 |
| 2 | I | -0.25 |
| 3 | Cu | 0.52 |
| 4 | S | -0.38 |
| 5 | I | -0.25 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 31.127 |
| Interband polarizability (y) [Å] | 15.364 |
| Interband polarizability (z) [Å] | 0.668 |
| Plasma frequency (x) [eV Å0.5] | 3.914 |
| Plasma frequency (y) [eV Å0.5] | 5.378 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgCuSSeI2-1 |
| Number of atoms | 6 |
| Number of species | 5 |
| Formula | AgI2CuSeS |
| Reduced formula | AgI2CuSeS |
| Stoichiometry | ABCDE2 |
| Unit cell area [Å2] | 17.690 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/AgCuSSeI2/AgCuSSeI2-e7cd4aa77000 |
| Old uid | AgCuSSeI2-8ae01f258596 |
| Space group (bulk in AA-stacking) | Cm |
| Space group number (bulk in AA-stacking) | 8 |
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 13 |
| Layer group | cm11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 6.643 |
| Structure origin | Lyngby22_CDVAE |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.172 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.538 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 31.127 |
| Interband polarizability (y) [Å] | 15.364 |
| Interband polarizability (z) [Å] | 0.668 |
| Plasma frequency (x) [eV Å0.5] | 3.914 |
| Plasma frequency (y) [eV Å0.5] | 5.378 |
| Energy [eV] | -17.567 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.092 |
| Heat of formation [eV/atom] | -0.089 |
