Structure info | |
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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 | |
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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 | AgCuSSeI2 |
Stoichiometry | ABCDE2 |
Number of atoms | 6 |
Unit cell area [Å2] | 17.690 |
Thickness [Å] | 6.643 |
AgCuSSeI2 (1AgCuSSeI2-1) | |
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Heat of formation [eV/atom] | -0.09 |
Energy above convex hull [eV/atom] | 0.09 |
Monolayers from C2DB | |
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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 | |
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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] | |
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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 | |
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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 | |
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Unique ID | 1AgCuSSeI2-1 |
Number of atoms | 6 |
Number of species | 5 |
Formula | AgCuSSeI2 |
Reduced formula | AgCuSSeI2 |
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 | |
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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 |