| Structure info | |
|---|---|
| Layer group | p112/a |
| Layer group number | 7 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.056 |
| Heat of formation [eV/atom] | -0.280 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 7 |
| Layer group | p112/a |
| Space group number (bulk in AA-stacking) | 13 |
| Space group (bulk in AA-stacking) | P2/c |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Pt4I2Br2S4 |
| Stoichiometry | ABC2D2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 37.505 |
| Thickness [Å] | 5.860 |
| Br2I2Pt4S4 (2BrIPt2S2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.28 |
| Energy above convex hull [eV/atom] | 0.06 |
| Monolayers from C2DB | |
|---|---|
| PtS2 (1PtS2-1) | -0.39 eV/atom |
| Pt2S4 (2PtS2-1) | -0.34 eV/atom |
| Pt2Br2S2 (2BrPtS-1) | -0.33 eV/atom |
| Pt4I2Br2S4, (2BrIPt2S2-1) | -0.28 eV/atom |
| Pt4Br8 (4PtBr2-1) | -0.27 eV/atom |
| Pt2Br4 (2PtBr2-1) | -0.25 eV/atom |
| Pt2Br2 (2BrPt-1) | -0.23 eV/atom |
| Pt2Br6 (2PtBr3-1) | -0.22 eV/atom |
| Pt2I2S2 (2IPtS-1) | -0.21 eV/atom |
| PtIBr (1BrIPt-1t) | -0.17 eV/atom |
| Pt4I8 (4PtI2-1) | -0.17 eV/atom |
| Pt2S2 (2PtS-1) | -0.15 eV/atom |
| Pt2S2 (2PtS-2) | -0.13 eV/atom |
| Pt2I4 (2PtI2-1) | -0.13 eV/atom |
| Pt2I2 (2IPt-1) | -0.10 eV/atom |
| Pt2I6 (2PtI3-1) | -0.09 eV/atom |
| Pt2S2 (2PtS-3) | -0.07 eV/atom |
| Pt2S8 (2PtS4-1) | -0.05 eV/atom |
| Pt2S8 (2PtS4-2) | -0.02 eV/atom |
| PtBr2 (1PtBr2-1) | 0.02 eV/atom |
| Pt2S2 (2PtS-4) | 0.03 eV/atom |
| Pt2S2 (2PtS-5) | 0.03 eV/atom |
| Pt2Br6 (2PtBr3-2) | 0.06 eV/atom |
| Pt2S2 (2PtS-6) | 0.08 eV/atom |
| PtI2 (1PtI2-1) | 0.10 eV/atom |
| Pt2I6 (2PtI3-2) | 0.14 eV/atom |
| PtBr2 (1PtBr2-2) | 0.14 eV/atom |
| Pt2I2 (2IPt-2) | 0.15 eV/atom |
| PtI2 (1PtI2-2) | 0.15 eV/atom |
| PtS2 (1PtS2-2) | 0.20 eV/atom |
| PtS2 (1PtS2-3) | 0.20 eV/atom |
| Pt2Br2 (2BrPt-2) | 0.28 eV/atom |
| PtBr2 (1PtBr2-3) | 0.31 eV/atom |
| Pt2I2 (2IPt-3) | 0.32 eV/atom |
| PtI2 (1PtI2-3) | 0.34 eV/atom |
| Pt2I2 (2IPt-4) | 0.36 eV/atom |
| Pt2Br2 (2BrPt-3) | 0.39 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.56 |
| Cij (N/m) | xx | yy | xy |
| xx | 44.63 | 14.86 | 62.24 |
| yy | 15.00 | 35.37 | 74.74 |
| xy | 26.97 | 40.31 | -61.46 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -93.58 N/m |
| Eigenvalue 1 | 26.01 N/m |
| Eigenvalue 2 | 86.11 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -4.521 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2BrIPt2S2-1 |
| Number of atoms | 12 |
| Number of species | 4 |
| Formula | Pt4I2Br2S4 |
| Reduced formula | Pt2IBrS2 |
| Stoichiometry | ABC2D2 |
| Unit cell area [Å2] | 37.505 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2D2/BrIPt2S2/Br2I2Pt4S4-d35be872eddd |
| Old uid | Br2I2Pt4S4-497714b72f76 |
| Space group (bulk in AA-stacking) | P2/c |
| Space group number (bulk in AA-stacking) | 13 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 7 |
| Layer group | p112/a |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 5.860 |
| Structure origin | Lyngby22_CDVAE |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.870 |
| Fermi level wrt. vacuum [eV] | -4.521 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -1.555 |
| Dynamically stable | No |
| Energy [eV] | -51.212 |
| 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] | 0.056 |
| Heat of formation [eV/atom] | -0.280 |
