| Structure info | |
|---|---|
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.098 |
| Heat of formation [eV/atom] | -0.916 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.024 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Oblique (mp) |
| Layer group number | 1 |
| Layer group | p1 |
| Space group number (bulk in AA-stacking) | 1 |
| Space group (bulk in AA-stacking) | P1 |
| Point group | 1 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | PtZrIBrS2 |
| Stoichiometry | ABCDE2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 16.391 |
| Thickness [Å] | 6.826 |
| BrIPtZrS2 (1BrIPtZrS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.92 |
| Energy above convex hull [eV/atom] | 0.10 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br2S2 (2BrSZr-1) | -1.59 eV/atom |
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr4IBr3S4 (1IBr3S4Zr4-1) | -1.54 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr4Br4S4 (4BrSZr-1) | -1.45 eV/atom |
| Zr2Br2S (1SBr2Zr2-1) | -1.42 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| Zr2Br2S3 (1Br2Zr2S3-1) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| Zr2I2S2 (2ISZr-1) | -1.38 eV/atom |
| Zr2IBrS2 (1BrIS2Zr2-1) | -1.38 eV/atom |
| Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
| Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
| ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
| Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2IS3 (1IZr2S3-1) | -1.27 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| Zr4I4S4 (4ISZr-1) | -1.24 eV/atom |
| Zr3S2 (1S2Zr3-1) | -1.24 eV/atom |
| Zr2Br4S4 (2ZrBr2S2-1) | -1.24 eV/atom |
| ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
| Zr2S2 (2SZr-1) | -1.15 eV/atom |
| Zr2I2Br2 (2BrIZr-1) | -1.10 eV/atom |
| ZrIBr (1BrIZr-1) | -1.09 eV/atom |
| Zr2Br2 (2BrZr-1) | -1.04 eV/atom |
| Zr2S2 (2SZr-2) | -1.03 eV/atom |
| Zr2I4S4 (2ZrI2S2-1) | -1.00 eV/atom |
| ZrIBr (1BrIZr-2) | -0.98 eV/atom |
| Zr2Br2 (2BrZr-2) | -0.97 eV/atom |
| Zr2S2 (2SZr-3) | -0.96 eV/atom |
| Zr2I2S (1SI2Zr2-1) | -0.94 eV/atom |
| Zr2S2 (2SZr-4) | -0.93 eV/atom |
| PtZrIBrS2, (1BrIPtZrS2-1) | -0.92 eV/atom |
| Zr2S2 (2SZr-5) | -0.91 eV/atom |
| Zr2I4 (2ZrI2-1) | -0.91 eV/atom |
| Zr2I6 (2ZrI3-1) | -0.90 eV/atom |
| Zr18Br16 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrI2 (1ZrI2-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Zr2I6 (2ZrI3-2) | -0.86 eV/atom |
| Zr13Br12 (1Br12Zr13-1) | -0.81 eV/atom |
| ZrI2 (1ZrI2-2) | -0.77 eV/atom |
| PtZrI2S2 (1PtZrI2S2-1) | -0.71 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| Zr2Br2 (2BrZr-3) | -0.58 eV/atom |
| Zr2I2 (2IZr-1) | -0.54 eV/atom |
| ZrI2 (1ZrI2-3) | -0.42 eV/atom |
| PtS2 (1PtS2-1) | -0.39 eV/atom |
| Zr2I2 (2IZr-2) | -0.39 eV/atom |
| Pt2S4 (2PtS2-1) | -0.34 eV/atom |
| Zr2Br2 (2BrZr-4) | -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 |
| Zr2I2 (2IZr-3) | -0.09 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 |
| Bulk crystals from OQMD123 | |
|---|---|
| ZrS2 | -1.58 eV/atom |
| Zr2Br6 | -1.44 eV/atom |
| ZrS | -1.41 eV/atom |
| Zr2S6 | -1.25 eV/atom |
| Zr6S4 | -1.22 eV/atom |
| Pt2Zr2 | -1.12 eV/atom |
| Pt3Zr | -1.05 eV/atom |
| Zr2Br2 | -1.02 eV/atom |
| Zr4I12 | -0.99 eV/atom |
| Zr4I16 | -0.93 eV/atom |
| Zr4I8 | -0.91 eV/atom |
| Pt6Zr10 | -0.84 eV/atom |
| Pt2S2 | -0.46 eV/atom |
| PtS2 | -0.38 eV/atom |
| Pt12Br36 | -0.26 eV/atom |
| Pt4I8 | -0.16 eV/atom |
| Pt4I12 | -0.15 eV/atom |
| Pt8I32 | -0.13 eV/atom |
| I2Br2 | -0.08 eV/atom |
| Br4S4 | -0.06 eV/atom |
| Br4 | 0.00 eV/atom |
| I4 | 0.00 eV/atom |
| Pt | 0.00 eV/atom |
| S48 | 0.00 eV/atom |
| Zr2 | 0.00 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 60.37 | 29.60 | 0.47 |
| yy | 29.99 | 93.24 | 15.06 |
| xy | 0.29 | 14.39 | 43.01 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 34.58 N/m |
| Eigenvalue 1 | 48.82 N/m |
| Eigenvalue 2 | 113.22 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.260 |
| Fermi level wrt. vacuum | -5.095 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.00 |
| 1 | I | -0.07 |
| 2 | S | -0.81 |
| 3 | Pt | 0.09 |
| 4 | S | -0.65 |
| 5 | Br | -0.56 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 17.781 |
| Interband polarizability (y) [Å] | 15.650 |
| Interband polarizability (z) [Å] | 0.624 |
| Plasma frequency (x) [eV Å0.5] | 6.258 |
| Plasma frequency (y) [eV Å0.5] | 8.959 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrIPtZrS2-1 |
| Number of atoms | 6 |
| Number of species | 5 |
| Formula | PtZrIBrS2 |
| Reduced formula | PtZrIBrS2 |
| Stoichiometry | ABCDE2 |
| Unit cell area [Å2] | 16.391 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/BrIPtZrS2/BrIPtZrS2-3f4ab9367497 |
| Old uid | BrIPtZrS2-73fb4fe13e7e |
| Space group (bulk in AA-stacking) | P1 |
| Space group number (bulk in AA-stacking) | 1 |
| Point group | 1 |
| Inversion symmetry | No |
| Layer group number | 1 |
| Layer group | p1 |
| 2D Bravais type | Oblique (mp) |
| Thickness [Å] | 6.826 |
| Structure origin | Lyngby22_CDVAE |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.508 |
| Fermi level wrt. vacuum [eV] | -5.095 |
| Vacuum level shift [eV] | 0.260 |
| Out-of-plane dipole [e Å/unit cell] | 0.024 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 17.781 |
| Interband polarizability (y) [Å] | 15.650 |
| Interband polarizability (z) [Å] | 0.624 |
| Plasma frequency (x) [eV Å0.5] | 6.258 |
| Plasma frequency (y) [eV Å0.5] | 8.959 |
| Energy [eV] | -30.472 |
| 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] | 0.098 |
| Heat of formation [eV/atom] | -0.916 |
