| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.052 |
| Heat of formation [eV/atom] | -0.190 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| 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 | AgBr2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 13.793 |
| Thickness [Å] | 3.078 |
| AgBr2 (1AgBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.19 |
| 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] | -1.01 |
| Cij (N/m) | xx | yy | xy |
| xx | -62.83 | 89.81 | -1.27 |
| yy | 82.77 | -60.26 | -0.94 |
| xy | -0.00 | 0.00 | -183.17 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -183.17 N/m |
| Eigenvalue 1 | -147.77 N/m |
| Eigenvalue 2 | 24.68 N/m |
| Total magnetic moment [μB] | 0.863 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.936 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 2.014 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 5.865 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.800 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Ag | 0.245 | 0.014 |
| 1 | Br | 0.215 | 0.049 |
| 2 | Br | 0.215 | 0.049 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.579 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ag | 0.58 |
| 1 | Br | -0.29 |
| 2 | Br | -0.29 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 84.611 |
| Interband polarizability (y) [Å] | 84.611 |
| Interband polarizability (z) [Å] | 0.415 |
| Plasma frequency (x) [eV Å0.5] | 3.626 |
| Plasma frequency (y) [eV Å0.5] | 3.626 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1AgBr2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | AgBr2 |
| Reduced formula | AgBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 13.793 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/AgBr2/AgBr2-96cefa3a17db |
| Old uid | AgBr2-96cefa3a17db |
| 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] | 3.078 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.901 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -6.579 |
| minhessianeig | -1.010 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 84.611 |
| Interband polarizability (y) [Å] | 84.611 |
| Interband polarizability (z) [Å] | 0.415 |
| Plasma frequency (x) [eV Å0.5] | 3.626 |
| Plasma frequency (y) [eV Å0.5] | 3.626 |
| Energy [eV] | -6.578 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.863 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.936 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 2.014 |
| Nearest neighbor exchange coupling [meV] | 5.865 |
| Anisotropic exchange (out-of-plane) [meV] | -0.800 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 6 |
| Energy above convex hull [eV/atom] | 0.052 |
| Heat of formation [eV/atom] | -0.190 |
