| 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 state | NM |
| Band gap [eV] | 0.000 |
| BrIPtZrS2 (1BrIPtZrS2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.92 |
| Energy above convex hull [eV/atom] | 0.10 |
| Monolayers from C2DB | |
|---|---|
| Br2S2Zr2, (2BrSZr-1) | -1.59 eV/atom |
| ZrS2, (1ZrS2-1) | -1.59 eV/atom |
| IBr3S4Zr4, (1IBr3S4Zr4-1) | -1.54 eV/atom |
| Zr2S4, (2ZrS2-1) | -1.52 eV/atom |
| Br4S4Zr4, (4BrSZr-1) | -1.45 eV/atom |
| SBr2Zr2, (1SBr2Zr2-1) | -1.42 eV/atom |
| Zr2S4, (2ZrS2-2) | -1.40 eV/atom |
| Br2Zr2S3, (1Br2Zr2S3-1) | -1.40 eV/atom |
| ZrS2, (1ZrS2-2) | -1.40 eV/atom |
| I2S2Zr2, (2ISZr-1) | -1.38 eV/atom |
| BrIS2Zr2, (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 |
| IZr2S3, (1IZr2S3-1) | -1.27 eV/atom |
| Zr2S6, (2ZrS3-1) | -1.25 eV/atom |
| I4S4Zr4, (4ISZr-1) | -1.24 eV/atom |
| S2Zr3, (1S2Zr3-1) | -1.24 eV/atom |
| Zr2Br4S4, (2ZrBr2S2-1) | -1.24 eV/atom |
| ZrBr2, (1ZrBr2-2) | -1.23 eV/atom |
| S2Zr2, (2SZr-1) | -1.15 eV/atom |
| Br2I2Zr2, (2BrIZr-1) | -1.10 eV/atom |
| BrIZr, (1BrIZr-1) | -1.09 eV/atom |
| Br2Zr2, (2BrZr-1) | -1.04 eV/atom |
| S2Zr2, (2SZr-2) | -1.03 eV/atom |
| Zr2I4S4, (2ZrI2S2-1) | -1.00 eV/atom |
| BrIZr, (1BrIZr-2) | -0.98 eV/atom |
| Br2Zr2, (2BrZr-2) | -0.97 eV/atom |
| S2Zr2, (2SZr-3) | -0.96 eV/atom |
| SI2Zr2, (1SI2Zr2-1) | -0.94 eV/atom |
| S2Zr2, (2SZr-4) | -0.93 eV/atom |
| BrIPtZrS2, (1BrIPtZrS2-1) | -0.92 eV/atom |
| S2Zr2, (2SZr-5) | -0.91 eV/atom |
| Zr2I4, (2ZrI2-1) | -0.91 eV/atom |
| Zr2I6, (2ZrI3-1) | -0.90 eV/atom |
| Br16Zr18, (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 |
| Br12Zr13, (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 |
| Br2Zr2, (2BrZr-3) | -0.58 eV/atom |
| I2Zr2, (2IZr-1) | -0.54 eV/atom |
| ZrI2, (1ZrI2-3) | -0.42 eV/atom |
| PtS2, (1PtS2-1) | -0.39 eV/atom |
| I2Zr2, (2IZr-2) | -0.39 eV/atom |
| Pt2S4, (2PtS2-1) | -0.34 eV/atom |
| Br2Zr2, (2BrZr-4) | -0.34 eV/atom |
| Br2Pt2S2, (2BrPtS-1) | -0.33 eV/atom |
| Br2I2Pt4S4, (2BrIPt2S2-1) | -0.28 eV/atom |
| Pt4Br8, (4PtBr2-1) | -0.27 eV/atom |
| Pt2Br4, (2PtBr2-1) | -0.25 eV/atom |
| Br2Pt2, (2BrPt-1) | -0.23 eV/atom |
| Pt2Br6, (2PtBr3-1) | -0.22 eV/atom |
| I2Pt2S2, (2IPtS-1) | -0.21 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 |
| I2Pt2, (2IPt-1) | -0.10 eV/atom |
| I2Zr2, (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 |
| I2Pt2, (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 |
| Br2Pt2, (2BrPt-2) | 0.28 eV/atom |
| PtBr2, (1PtBr2-3) | 0.31 eV/atom |
| I2Pt2, (2IPt-3) | 0.32 eV/atom |
| PtI2, (1PtI2-3) | 0.34 eV/atom |
| I2Pt2, (2IPt-4) | 0.36 eV/atom |
| Br2Pt2, (2BrPt-3) | 0.39 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| Bulk crystals from OQMD123 | |
|---|---|
| S2Zr | -1.58 eV/atom |
| Br6Zr2 | -1.44 eV/atom |
| SZr | -1.41 eV/atom |
| S6Zr2 | -1.25 eV/atom |
| S4Zr6 | -1.22 eV/atom |
| Pt2Zr2 | -1.12 eV/atom |
| Pt3Zr | -1.05 eV/atom |
| Br2Zr2 | -1.02 eV/atom |
| I12Zr4 | -0.99 eV/atom |
| I16Zr4 | -0.93 eV/atom |
| I8Zr4 | -0.91 eV/atom |
| Pt6Zr10 | -0.84 eV/atom |
| Pt2S2 | -0.46 eV/atom |
| PtS2 | -0.38 eV/atom |
| Br36Pt12 | -0.26 eV/atom |
| I8Pt4 | -0.16 eV/atom |
| I12Pt4 | -0.15 eV/atom |
| I32Pt8 | -0.13 eV/atom |
| Br2I2 | -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 |
| 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 |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 17.781 |
| Static interband polarizability at (y) [Å] | 15.650 |
| Static interband polarizability at (z) [Å] | 0.624 |
| Plasma frequency (x) [Å0.5] | 6.258 |
| Plasma frequency (y) [Å0.5] | 8.959 |
| # | 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 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrIPtZrS2-1 |
| Number of atoms | 6 |
| Number of species | 5 |
| Formula | BrIPtZrS2 |
| Reduced formula | BrIPtZrS2 |
| Stoichiometry | ABCDE2 |
| Unit cell area [Å2] | 16.391 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABCDE2/BrIPtZrS2/BrIPtZrS2-3f4ab9367497 |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | BrIPtZrS2-73fb4fe13e7e |
| Inversion symmetry | No |
| Layer group | p1 |
| Layer group number | 1 |
| Structure origin | Lyngby22_CDVAE |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.000 |
| gap_dir | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.508 |
| Fermi level [eV] | -0.587 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Static interband polarizability at (x) [Å] | 17.781 |
| Static interband polarizability at (y) [Å] | 15.650 |
| Static interband polarizability at (z) [Å] | 0.624 |
| Plasma frequency (x) [Å0.5] | 6.258 |
| Plasma frequency (y) [Å0.5] | 8.959 |
| Energy [eV] | -30.472 |
| Energy above convex hull [eV/atom] | 0.098 |
| Heat of formation [eV/atom] | -0.916 |
