| Structure info | |
|---|---|
| Layer group | p31m |
| Layer group number | 70 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.041 |
| Heat of formation [eV/atom] | -0.307 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.769 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 70 |
| Layer group | p31m |
| Space group number (bulk in AA-stacking) | 157 |
| Space group (bulk in AA-stacking) | P31m |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag3Br3 |
| Stoichiometry | AB |
| Number of atoms | 6 |
| Unit cell area [Å2] | 39.426 |
| Thickness [Å] | 2.843 |
| Ag3Br3 (3AgBr-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.31 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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] | -0.02 |
| Cij (N/m) | xx | yy | xy |
| xx | 4.30 | 2.59 | 0.02 |
| yy | 2.04 | 4.64 | 0.00 |
| xy | 0.00 | 0.00 | 5.01 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 2.17 N/m |
| Eigenvalue 1 | 5.01 N/m |
| Eigenvalue 2 | 6.77 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.769 |
| Direct band gap (PBE) | 2.020 |
| Valence band maximum wrt. vacuum (PBE) | -6.016 |
| Conduction band minimum wrt. vacuum (PBE) | -4.247 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.42 |
| 1 | Br | -0.42 |
| 2 | Br | -0.37 |
| 3 | Ag | 0.41 |
| 4 | Ag | 0.41 |
| 5 | Ag | 0.41 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3AgBr-2 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag3Br3 |
| Reduced formula | AgBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 39.426 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB/AgBr/Ag3Br3-0395b5c1ec11 |
| Old uid | Ag3Br3-9f1bbfbd12b8 |
| Space group (bulk in AA-stacking) | P31m |
| Space group number (bulk in AA-stacking) | 157 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 70 |
| Layer group | p31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 2.843 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 1.769 |
| Direct band gap (PBE) [eV] | 2.020 |
| gap_dir_nosoc | 2.073 |
| Vacuum level [eV] | 1.965 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.131 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.016 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.247 |
| minhessianeig | -0.017 |
| Dynamically stable | No |
| Energy [eV] | -15.114 |
| 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] | 0.041 |
| Heat of formation [eV/atom] | -0.307 |
