| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.052 |
| Heat of formation [eV/atom] | -0.296 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.570 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | AgBr |
| Stoichiometry | AB |
| Number of atoms | 2 |
| Unit cell area [Å2] | 17.679 |
| Thickness [Å] | 0.000 |
| AgBr (1AgBr-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.30 |
| Energy above convex hull [eV/atom] | 0.05 |
| 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 |
| Ag2Br6 (2AgBr3-3) | -0.18 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 |
| Ag2Br6 (2AgBr3-5) | -0.06 eV/atom |
| Ag2Br6 (2AgBr3-6) | 0.01 eV/atom |
| Ag2 (2Ag-1) | 0.31 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.20 |
| Cij (N/m) | xx | yy | xy |
| xx | 24.84 | 20.55 | -0.03 |
| yy | 20.57 | 24.85 | -0.03 |
| xy | -0.00 | -0.00 | 4.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.29 N/m |
| Eigenvalue 1 | 4.45 N/m |
| Eigenvalue 2 | 45.40 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.570 |
| Direct band gap (PBE) | 1.570 |
| Valence band maximum wrt. vacuum (PBE) | -5.515 |
| Conduction band minimum wrt. vacuum (PBE) | -3.945 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.35 m0 |
| Max eff. mass | 0.36 m0 |
| DOS eff. mass | 0.36 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.002 |
| Barrier height | > 65.3 meV |
| Distance to barrier | > 0.016 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.23 m0 |
| Max eff. mass | 0.23 m0 |
| DOS eff. mass | 0.23 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 160.2 meV |
| Distance to barrier | > 0.016 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.42 |
| 1 | Ag | 0.42 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgBr-1 |
| Number of atoms | 2 |
| Number of species | 2 |
| Formula | AgBr |
| Reduced formula | AgBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 17.679 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AgBr/AgBr-6ce2756eb1e5 |
| Old uid | AgBr-5c9a6a8175a3 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 0.000 |
| Structure origin | Lyngby22_LDP |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.570 |
| Direct band gap (PBE) [eV] | 1.570 |
| gap_dir_nosoc | 1.609 |
| Vacuum level [eV] | 0.847 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.730 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.515 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.945 |
| minhessianeig | -0.202 |
| Dynamically stable | No |
| Energy [eV] | -5.015 |
| 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] | 0.052 |
| Heat of formation [eV/atom] | -0.296 |
