| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.038 |
| Heat of formation [eV/atom] | -0.204 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 28.035 |
| Thickness [Å] | 3.088 |
| Ag2Br4 (2AgBr2-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.20 |
| 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] | -1.11 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.81 | 3.63 | -0.01 |
| yy | 3.02 | 16.01 | -0.01 |
| xy | 0.00 | 0.00 | -194.23 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -194.23 N/m |
| Eigenvalue 1 | 12.60 N/m |
| Eigenvalue 2 | 19.23 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.557 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.58 |
| 1 | Br | -0.29 |
| 2 | Br | -0.29 |
| 3 | Ag | 0.58 |
| 4 | Br | -0.29 |
| 5 | Br | -0.29 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.932 |
| Interband polarizability (y) [Å] | 9.854 |
| Interband polarizability (z) [Å] | 0.365 |
| Plasma frequency (x) [eV Å0.5] | 3.741 |
| Plasma frequency (y) [eV Å0.5] | 5.368 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr2-2 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag2Br4 |
| Reduced formula | AgBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 28.035 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgBr2/Ag2Br4-2f6adf602fef |
| Old uid | Ag2Br4-2f6adf602fef |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 3.088 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.849 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.557 |
| minhessianeig | -1.115 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 6.932 |
| Interband polarizability (y) [Å] | 9.854 |
| Interband polarizability (z) [Å] | 0.365 |
| Plasma frequency (x) [eV Å0.5] | 3.741 |
| Plasma frequency (y) [eV Å0.5] | 5.368 |
| Energy [eV] | -13.242 |
| 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] | 0.038 |
| Heat of formation [eV/atom] | -0.204 |
