| Structure info | |
|---|---|
| Layer group | p2_122 |
| Layer group number | 20 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.184 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.095 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 20 |
| Layer group | p2_122 |
| Space group number (bulk in AA-stacking) | 17 |
| Space group (bulk in AA-stacking) | P222_1 |
| Point group | 222 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag2Se4Br2 |
| Stoichiometry | ABC2 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 42.598 |
| Thickness [Å] | 3.814 |
| Ag2Br2Se4 (2AgBrSe2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.18 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ag4Br4 (4AgBr-1) | -0.35 eV/atom |
| Ag4Br4 (4AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-1) | -0.34 eV/atom |
| Ag2Br2 (2AgBr-1) | -0.34 eV/atom |
| Ag2Br2 (2AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-2) | -0.34 eV/atom |
| Ag6Br6 (6AgBr-3) | -0.33 eV/atom |
| Ag2Br2 (2AgBr-3) | -0.33 eV/atom |
| Ag5Br5 (5AgBr-1) | -0.33 eV/atom |
| Ag6Br6 (6AgBr-4) | -0.32 eV/atom |
| Ag8Br8 (8AgBr-1) | -0.32 eV/atom |
| Ag12Br12 (12AgBr-1) | -0.32 eV/atom |
| Ag3Br3 (3AgBr-1) | -0.32 eV/atom |
| Ag2Br2 (2AgBr-4) | -0.31 eV/atom |
| Ag3Br3 (3AgBr-2) | -0.31 eV/atom |
| Ag3Br3 (3AgBr-3) | -0.31 eV/atom |
| Ag2Br2 (2AgBr-5) | -0.30 eV/atom |
| Ag3Br3 (3AgBr-4) | -0.30 eV/atom |
| Ag8Br8 (8AgBr-2) | -0.30 eV/atom |
| Ag8Br8 (8AgBr-3) | -0.30 eV/atom |
| Ag6Br6 (6AgBr-5) | -0.30 eV/atom |
| AgBr (1AgBr-1) | -0.30 eV/atom |
| Ag2Br2 (2AgBr-6) | -0.29 eV/atom |
| Ag2Br4 (2AgBr2-1) | -0.24 eV/atom |
| Ag4Br8 (4AgBr2-1) | -0.24 eV/atom |
| Ag6Br12 (6AgBr2-1) | -0.23 eV/atom |
| Ag2Br4 (2AgBr2-2) | -0.20 eV/atom |
| AgBr2 (1AgBr2-1) | -0.19 eV/atom |
| Ag2Br6 (2AgBr3-1) | -0.19 eV/atom |
| Ag2Br6 (2AgBr3-2) | -0.19 eV/atom |
| Ag4Br8 (4AgBr2-2) | -0.19 eV/atom |
| Ag2Br2Se4 (2AgBrSe2-1) | -0.18 eV/atom |
| Ag2Br2Se4, (2AgBrSe2-2) | -0.18 eV/atom |
| Ag2Br6 (2AgBr3-3) | -0.18 eV/atom |
| Ag4Br4Se4 (4AgBrSe-1) | -0.17 eV/atom |
| Ag4Br12 (4AgBr3-1) | -0.16 eV/atom |
| AgBr3 (1AgBr3-1) | -0.16 eV/atom |
| Ag2Br6 (2AgBr3-4) | -0.15 eV/atom |
| AgBr2 (1AgBr2-2) | -0.13 eV/atom |
| AgBr2 (1AgBr2-3) | -0.09 eV/atom |
| Se2Ag4 (2SeAg2-1) | -0.09 eV/atom |
| Se8Ag16 (8SeAg2-1) | -0.07 eV/atom |
| Se2Br5 (1Se2Br5-1) | -0.06 eV/atom |
| Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
| Ag2Br2Se2 (2AgBrSe-1) | -0.03 eV/atom |
| Ag4Se4 (4AgSe-1) | -0.02 eV/atom |
| Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
| Ag2Se2 (2AgSe-1) | 0.02 eV/atom |
| AgSeBr2 (1AgSeBr2-1) | 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 |
| 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] | -0.13 |
| Cij (N/m) | xx | yy | xy |
| xx | 9.83 | 0.93 | -0.00 |
| yy | 2.30 | 6.38 | -0.02 |
| xy | -0.00 | -0.00 | 3.43 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.43 N/m |
| Eigenvalue 1 | 5.84 N/m |
| Eigenvalue 2 | 10.37 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.095 |
| Direct band gap (PBE) | 1.156 |
| Valence band maximum wrt. vacuum (PBE) | -5.919 |
| Conduction band minimum wrt. vacuum (PBE) | -4.824 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.91 m0 |
| Max eff. mass | 1.07 m0 |
| DOS eff. mass | 0.99 m0 |
| Crystal coordinates | [0.013, -0.500] |
| Warping parameter | -0.000 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.15 m0 |
| Max eff. mass | 1.82 m0 |
| DOS eff. mass | 1.45 m0 |
| Crystal coordinates | [0.000, -0.054] |
| Warping parameter | 0.001 |
| Barrier height | 2.8 meV |
| Distance to barrier | 0.00644 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.48 |
| 1 | Br | -0.48 |
| 2 | Se | 0.07 |
| 3 | Se | 0.07 |
| 4 | Se | 0.07 |
| 5 | Se | 0.07 |
| 6 | Ag | 0.35 |
| 7 | Ag | 0.35 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBrSe2-2 |
| Number of atoms | 8 |
| Number of species | 3 |
| Formula | Ag2Se4Br2 |
| Reduced formula | AgSe2Br |
| Stoichiometry | ABC2 |
| Unit cell area [Å2] | 42.598 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/ABC2/AgBrSe2/Ag2Br2Se4-b40fe109b1e1 |
| Old uid | Ag2Br2Se4-c324c56d522e |
| Space group (bulk in AA-stacking) | P222_1 |
| Space group number (bulk in AA-stacking) | 17 |
| Point group | 222 |
| Inversion symmetry | No |
| Layer group number | 20 |
| Layer group | p2_122 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.814 |
| Structure origin | Lyngby22_LDP |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.095 |
| Direct band gap (PBE) [eV] | 1.156 |
| gap_dir_nosoc | 1.215 |
| Vacuum level [eV] | 2.644 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.372 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.919 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.824 |
| minhessianeig | -0.128 |
| Dynamically stable | No |
| Energy [eV] | -24.251 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -0.184 |
