| Structure info | |
|---|---|
| Layer group | p2_1/b11 |
| Layer group number | 17 |
| Structure origin | Manti22_pushed |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.001 |
| Heat of formation [eV/atom] | -0.241 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| Space group number (bulk in AA-stacking) | 14 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ag2Br4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 30.021 |
| Thickness [Å] | 3.016 |
| Ag2Br4 (2AgBr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.24 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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] | -5.17 |
| Cij (N/m) | xx | yy | xy |
| xx | 14.65 | 4.58 | 5.18 |
| yy | 3.88 | 8.75 | 2.76 |
| xy | 5.88 | 3.84 | 11.12 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.41 N/m |
| Eigenvalue 1 | 7.12 N/m |
| Eigenvalue 2 | 20.99 N/m |
| Property | Value |
|---|---|
| Total magnetic moment [μB] | 0.000 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.420 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.862 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Ag | 0.189 | 0.012 |
| 1 | Br | 0.151 | 0.017 |
| 2 | Br | 0.151 | 0.026 |
| 3 | Ag | 0.190 | 0.016 |
| 4 | Br | 0.151 | 0.026 |
| 5 | Br | 0.151 | 0.017 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -6.296 |
| 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 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2AgBr2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Ag2Br4 |
| Reduced formula | AgBr2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 30.021 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/1/Ag2Br4-AB2-1-a-0 |
| Old uid | Ag2Br4-8d78c4e917b0 |
| Space group (bulk in AA-stacking) | P2_1/c |
| Space group number (bulk in AA-stacking) | 14 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 17 |
| Layer group | p2_1/b11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.016 |
| Miscellaneous details | |
|---|---|
| Structure origin | Manti22_pushed |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.653 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.296 |
| minhessianeig | -5.174 |
| Dynamically stable | No |
| Energy [eV] | -13.465 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 1.420 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -4.862 |
| Energy above convex hull [eV/atom] | 0.001 |
| Heat of formation [eV/atom] | -0.241 |
