| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.097 |
| Heat of formation [eV/atom] | -0.082 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.605 |
| Band gap (HSE06) [eV] | 1.031 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag4I4Se4 |
| Stoichiometry | ABC |
| Number of atoms | 12 |
| Unit cell area [Å2] | 52.724 |
| Thickness [Å] | 4.832 |
| Ag4I4Se4 (4AgISe-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.08 |
| Energy above convex hull [eV/atom] | 0.10 |
| 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 |
| Ag3I3 (3AgI-2) | -0.21 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 |
| Ag6I12 (6AgI2-1) | -0.16 eV/atom |
| Ag3I5 (1Ag3I5-1) | -0.14 eV/atom |
| Ag2I6 (2AgI3-1) | -0.13 eV/atom |
| Ag2I2Se4 (2AgISe2-1) | -0.12 eV/atom |
| Ag4I8 (4AgI2-1) | -0.12 eV/atom |
| Ag2I4 (2AgI2-1) | -0.12 eV/atom |
| Ag2I6 (2AgI3-2) | -0.11 eV/atom |
| Ag4I8 (4AgI2-2) | -0.10 eV/atom |
| Ag4I12 (4AgI3-1) | -0.09 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Ag4I4Se4, (4AgISe-1) | -0.08 eV/atom |
| Ag2I4 (2AgI2-2) | -0.08 eV/atom |
| AgI3 (1AgI3-1) | -0.07 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| AgI2 (1AgI2-1) | -0.06 eV/atom |
| AgI2 (1AgI2-2) | -0.06 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| AgSeI2 (1AgSeI2-1) | -0.01 eV/atom |
| Ag2I2Se2 (2AgISe-1) | 0.01 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| AgI2 (1AgI2-3) | 0.03 eV/atom |
| Ag8Se12 (4Ag2Se3-1) | 0.03 eV/atom |
| Ag2Se4 (2AgSe2-1) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-2) | 0.05 eV/atom |
| Ag2Se2 (2AgSe-3) | 0.06 eV/atom |
| Ag2I6 (2AgI3-3) | 0.07 eV/atom |
| Ag2I6 (2AgI3-4) | 0.07 eV/atom |
| AgSe2 (1AgSe2-1) | 0.11 eV/atom |
| SeAg2 (1SeAg2-1) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-4) | 0.15 eV/atom |
| Ag2Se2 (2AgSe-5) | 0.18 eV/atom |
| Ag2Se4 (2AgSe2-2) | 0.19 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| AgSe2 (1AgSe2-2) | 0.22 eV/atom |
| Ag2Se2 (2AgSe-6) | 0.27 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| AgSe2 (1AgSe2-3) | 0.32 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 19.41 | 4.81 | 0.00 |
| yy | 6.11 | 17.89 | 0.02 |
| xy | 0.05 | 0.01 | 20.17 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 13.18 N/m |
| Eigenvalue 1 | 20.17 N/m |
| Eigenvalue 2 | 24.12 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.605 |
| Direct band gap (PBE) | 0.609 |
| Valence band maximum wrt. vacuum (PBE) | -6.176 |
| Conduction band minimum wrt. vacuum (PBE) | -5.570 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.031 |
| Direct band gap (HSE06) | 1.031 |
| Valence band maximum wrt. vacuum (HSE06) | -6.758 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.727 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.66 m0 |
| Max eff. mass | 7.56 m0 |
| DOS eff. mass | 2.24 m0 |
| Crystal coordinates | [-0.330, -0.111] |
| Warping parameter | -0.004 |
| Barrier height | > 1.3 meV |
| Distance to barrier | > 0.0115 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.30 m0 |
| Max eff. mass | 10.04 m0 |
| DOS eff. mass | 1.75 m0 |
| Crystal coordinates | [-0.361, -0.001] |
| Warping parameter | 0.002 |
| Barrier height | > 3.7 meV |
| Distance to barrier | > 0.0115 Å-1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4AgISe-1 |
| Number of atoms | 12 |
| Number of species | 3 |
| Formula | Ag4I4Se4 |
| Reduced formula | AgISe |
| Stoichiometry | ABC |
| Unit cell area [Å2] | 52.724 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC/AgISe/Ag4I4Se4-53f8224dc005 |
| Old uid | Ag4I4Se4-b171566489d4 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 4.832 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.605 |
| Direct band gap (PBE) [eV] | 0.609 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.689 |
| Vacuum level [eV] | 1.912 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.873 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.176 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.570 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.031 |
| Direct band gap (HSE06) [eV] | 1.031 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.243 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.758 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.727 |
| Energy [eV] | -32.186 |
| 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] | 0.097 |
| Heat of formation [eV/atom] | -0.082 |
