| Structure info | |
|---|---|
| Layer group | pmm2 |
| Layer group number | 23 |
| Structure origin | Lyngby22_CDVAE |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.543 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 23 |
| Layer group | pmm2 |
| Space group number (bulk in AA-stacking) | 25 |
| Space group (bulk in AA-stacking) | Pmm2 |
| Point group | mm2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | IBr3S4Zr4 |
| Stoichiometry | AB3C4D4 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 38.194 |
| Thickness [Å] | 5.861 |
| IBr3S4Zr4 (1IBr3S4Zr4-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.54 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 |
| 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 |
| 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 |
| I2Zr2 (2IZr-2) | -0.39 eV/atom |
| Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
| I2Zr2 (2IZr-3) | -0.09 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 |
| Br2Zr2 | -1.02 eV/atom |
| I12Zr4 | -0.99 eV/atom |
| I16Zr4 | -0.93 eV/atom |
| I8Zr4 | -0.91 eV/atom |
| Br2I2 | -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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 66.58 | 5.39 | 2.11 |
| yy | 5.24 | 155.24 | -7.83 |
| xy | 1.49 | -7.94 | 41.65 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 40.93 N/m |
| Eigenvalue 1 | 66.46 N/m |
| Eigenvalue 2 | 156.08 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.884 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.82 |
| 1 | S | -1.22 |
| 2 | Zr | 1.74 |
| 3 | S | -1.23 |
| 4 | Br | -0.59 |
| 5 | S | -1.23 |
| 6 | Zr | 1.81 |
| 7 | I | -0.50 |
| 8 | Zr | 1.81 |
| 9 | S | -1.22 |
| 10 | Br | -0.60 |
| 11 | Br | -0.59 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 581.739 |
| Interband polarizability (y) [Å] | 125.615 |
| Interband polarizability (z) [Å] | 0.509 |
| Plasma frequency (x) [eV Å0.5] | 5.510 |
| Plasma frequency (y) [eV Å0.5] | 9.341 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1IBr3S4Zr4-1 |
| Number of atoms | 12 |
| Number of species | 4 |
| Formula | IBr3S4Zr4 |
| Reduced formula | IBr3S4Zr4 |
| Stoichiometry | AB3C4D4 |
| Unit cell area [Å2] | 38.194 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_CDVAE/AB3C4D4/IBr3S4Zr4/IBr3S4Zr4-5c5a156c68f2 |
| Old uid | IBr3S4Zr4-447c09d130bc |
| Space group (bulk in AA-stacking) | Pmm2 |
| Space group number (bulk in AA-stacking) | 25 |
| Point group | mm2 |
| Inversion symmetry | No |
| Layer group number | 23 |
| Layer group | pmm2 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 5.861 |
| Structure origin | Lyngby22_CDVAE |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.140 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.884 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 581.739 |
| Interband polarizability (y) [Å] | 125.615 |
| Interband polarizability (z) [Å] | 0.509 |
| Plasma frequency (x) [eV Å0.5] | 5.510 |
| Plasma frequency (y) [eV Å0.5] | 9.341 |
| Energy [eV] | -70.678 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.543 |
