| Structure info | |
|---|---|
| Layer group | pm11 |
| Layer group number | 11 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.109 |
| Heat of formation [eV/atom] | -1.382 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 11 |
| Layer group | pm11 |
| Space group number (bulk in AA-stacking) | 6 |
| Space group (bulk in AA-stacking) | Pm |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr2IBrS2 |
| Stoichiometry | ABC2D2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 25.592 |
| Thickness [Å] | 3.293 |
| BrIS2Zr2 (1BrIS2Zr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.38 |
| Energy above convex hull [eV/atom] | 0.11 |
| 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 |
| 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 |
| 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 |
| Zr2I2 (2IZr-2) | -0.39 eV/atom |
| Zr2Br2 (2BrZr-4) | -0.34 eV/atom |
| Zr2I2 (2IZr-3) | -0.09 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 |
| Zr2Br2 | -1.02 eV/atom |
| Zr4I12 | -0.99 eV/atom |
| Zr4I16 | -0.93 eV/atom |
| Zr4I8 | -0.91 eV/atom |
| I2Br2 | -0.08 eV/atom |
| Br4S4 | -0.06 eV/atom |
| Br4 | 0.00 eV/atom |
| I4 | 0.00 eV/atom |
| S48 | 0.00 eV/atom |
| Zr2 | 0.00 eV/atom |
| Miscellaneous details | |
|---|---|
| Unique ID | 1BrIS2Zr2-1 |
| Number of atoms | 6 |
| Number of species | 4 |
| Formula | Zr2IBrS2 |
| Reduced formula | Zr2IBrS2 |
| Stoichiometry | ABC2D2 |
| Unit cell area [Å2] | 25.592 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/ABC2D2/BrIS2Zr2/BrIS2Zr2-3a4db5b685e7 |
| Old uid | BrIS2Zr2-e2145fd70950 |
| Space group (bulk in AA-stacking) | Pm |
| Space group number (bulk in AA-stacking) | 6 |
| Miscellaneous details | |
|---|---|
| Point group | m |
| Inversion symmetry | No |
| Layer group number | 11 |
| Layer group | pm11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.293 |
| Structure origin | Lyngby22_CDVAE |
| Dynamically stable | Unknown |
| Energy [eV] | -34.315 |
| Energy above convex hull [eV/atom] | 0.109 |
| Heat of formation [eV/atom] | -1.382 |
