| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.009 |
| Heat of formation [eV/atom] | -0.338 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.724 |
| Band gap (HSE06) [eV] | 2.962 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 17.048 |
| Thickness [Å] | 3.841 |
| Ag2Br2 (2AgBr-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.34 |
| Energy above convex hull [eV/atom] | 0.01 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 0.72 | 0.73 | 0.01 |
| X | -1.63 | -1.50 | 0.00 |
| A1 | -1.63 | -1.49 | 0.01 |
| Y | -1.46 | -0.89 | -0.10 |
| kVBM | 0.72 | 0.73 | 0.01 |
| xx | yy | xy | |
| Band gap [eV] | 0.90 | 1.02 | 0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | 1.62 | 1.75 | 0.01 |
| X | 1.87 | 2.09 | 0.03 |
| A1 | 1.85 | 2.11 | 0.04 |
| Y | 2.95 | 2.09 | 0.93 |
| kCBM | 1.62 | 1.75 | 0.01 |
| Cij (N/m) | xx | yy | xy |
| xx | 13.53 | 9.94 | -0.20 |
| yy | 9.88 | 12.74 | -0.01 |
| xy | 0.03 | -0.00 | 6.84 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 3.22 N/m |
| Eigenvalue 1 | 6.84 N/m |
| Eigenvalue 2 | 23.06 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.724 |
| Direct band gap (PBE) | 1.724 |
| Valence band maximum wrt. vacuum (PBE) | -6.237 |
| Conduction band minimum wrt. vacuum (PBE) | -4.513 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.962 |
| Direct band gap (HSE06) | 2.962 |
| Valence band maximum wrt. vacuum (HSE06) | -7.230 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.268 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.84 m0 |
| Max eff. mass | 0.88 m0 |
| DOS eff. mass | 0.86 m0 |
| Crystal coordinates | [0.000, -0.000] |
| Warping parameter | -0.000 |
| Barrier height | > 41.4 meV |
| Distance to barrier | > 0.0163 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.44 m0 |
| Max eff. mass | 0.44 m0 |
| DOS eff. mass | 0.44 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 88.4 meV |
| Distance to barrier | > 0.0163 Å-1 |
| ZBrij | ux | uy | uz |
| Px | -1.31 | -0.00 | 0.00 |
| Py | -0.00 | -1.31 | -0.00 |
| Pz | 0.00 | -0.00 | -0.35 |
| ZAgij | ux | uy | uz |
| Px | 1.31 | 0.00 | -0.00 |
| Py | 0.00 | 1.31 | 0.00 |
| Pz | -0.00 | 0.00 | 0.35 |
| ZBrij | ux | uy | uz |
| Px | -1.31 | -0.00 | 0.00 |
| Py | -0.00 | -1.31 | -0.00 |
| Pz | 0.00 | -0.00 | -0.35 |
| ZAgij | ux | uy | uz |
| Px | 1.31 | 0.00 | -0.00 |
| Py | 0.00 | 1.31 | 0.00 |
| Pz | -0.00 | 0.00 | 0.35 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.41 |
| 1 | Br | -0.40 |
| 2 | Ag | 0.40 |
| 3 | Ag | 0.40 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.712 |
| Interband polarizability (y) [Å] | 1.711 |
| Interband polarizability (z) [Å] | 0.400 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 2.52 |
| Phonons only (y) | 2.48 |
| Phonons only (z) | 0.08 |
| Total (phonons + electrons) (x) | 4.23 |
| Total (phonons + electrons) (y) | 4.19 |
| Total (phonons + electrons) (z) | 0.48 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 10.2 | 1 |
| Mode 3 | 12.8 | 1 |
| Mode 4 | 60.3 | 1 |
| Mode 5 | 92.1 | 1 |
| Mode 6 | 94.3 | 1 |
| Mode 7 | 113.7 | 1 |
| Mode 8 | 115.8 | 1 |
| Mode 9 | 124.5 | 1 |
| Mode 10 | 135.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Ag2Br2 |
| Reduced formula | AgBr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 17.048 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/AgBr/Ag2Br2-9d25bdce5cb7 |
| Old uid | Ag2Br2-9d25bdce5cb7 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.841 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.724 |
| Direct band gap (PBE) [eV] | 1.724 |
| gap_dir_nosoc | 1.828 |
| Vacuum level [eV] | 2.918 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.375 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.237 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.513 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.962 |
| Direct band gap (HSE06) [eV] | 2.962 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.749 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.230 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.268 |
| Interband polarizability (x) [Å] | 1.712 |
| Interband polarizability (y) [Å] | 1.711 |
| Interband polarizability (z) [Å] | 0.400 |
| Static polarizability (phonons) (x) [Å] | 2.516 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.228 |
| Static polarizability (phonons) (y) [Å] | 2.475 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.186 |
| Static polarizability (phonons) (z) [Å] | 0.078 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.479 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -10.202 |
| Magnetic | No |
| 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] | 0.009 |
| Heat of formation [eV/atom] | -0.338 |
