| Structure info | |
|---|---|
| Layer group | cm11 |
| Layer group number | 13 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.038 |
| Heat of formation [eV/atom] | -0.151 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 13 |
| Layer group | cm11 |
| Space group number (bulk in AA-stacking) | 8 |
| Space group (bulk in AA-stacking) | Cm |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ag2Br6 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 36.951 |
| Thickness [Å] | 4.011 |
| Ag2Br6 (2AgBr3-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.15 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 20.83 | 7.44 | -0.02 |
| yy | 7.03 | 96.01 | 0.40 |
| xy | -0.05 | 0.34 | 4.55 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.55 N/m |
| Eigenvalue 1 | 20.14 N/m |
| Eigenvalue 2 | 96.70 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.191 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Br | -0.03 |
| 1 | Br | -0.03 |
| 2 | Br | -0.03 |
| 3 | Br | -0.03 |
| 4 | Br | -0.43 |
| 5 | Br | -0.43 |
| 6 | Ag | 0.49 |
| 7 | Ag | 0.49 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 1.778 |
| Interband polarizability (y) [Å] | 6.489 |
| Interband polarizability (z) [Å] | 0.379 |
| Plasma frequency (x) [eV Å0.5] | 3.084 |
| Plasma frequency (y) [eV Å0.5] | 10.991 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr3-4 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Ag2Br6 |
| Reduced formula | AgBr3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 36.951 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB3/AgBr3/Ag2Br6-370ce71a067c |
| Old uid | Ag2Br6-5c406b34b8b8 |
| Space group (bulk in AA-stacking) | Cm |
| Space group number (bulk in AA-stacking) | 8 |
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 13 |
| Layer group | cm11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 4.011 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.710 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.191 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 1.778 |
| Interband polarizability (y) [Å] | 6.489 |
| Interband polarizability (z) [Å] | 0.379 |
| Plasma frequency (x) [eV Å0.5] | 3.084 |
| Plasma frequency (y) [eV Å0.5] | 10.991 |
| Energy [eV] | -16.396 |
| 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] | 0.038 |
| Heat of formation [eV/atom] | -0.151 |
