| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.420 |
| 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 | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Zr2Br2S |
| Stoichiometry | AB2C2 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 12.442 |
| Thickness [Å] | 6.202 |
| SBr2Zr2 (1SBr2Zr2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.42 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Zr2Br2S2 (2BrSZr-1) | -1.59 eV/atom |
| ZrS2 (1ZrS2-1) | -1.59 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 |
| 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 |
| Zr2S6 (2ZrS3-1) | -1.25 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 |
| Zr2Br2 (2BrZr-1) | -1.04 eV/atom |
| Zr2S2 (2SZr-2) | -1.03 eV/atom |
| Zr2Br2 (2BrZr-2) | -0.97 eV/atom |
| Zr2S2 (2SZr-3) | -0.96 eV/atom |
| Zr2S2 (2SZr-4) | -0.93 eV/atom |
| Zr2S2 (2SZr-5) | -0.91 eV/atom |
| Zr18Br16 (2Br8Zr9-1) | -0.88 eV/atom |
| ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
| Zr13Br12 (1Br12Zr13-1) | -0.81 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| Zr2Br2 (2BrZr-3) | -0.58 eV/atom |
| Zr2Br2 (2BrZr-4) | -0.34 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.73 |
| Cij (N/m) | xx | yy | xy |
| xx | 87.48 | 24.10 | 0.01 |
| yy | 21.96 | 87.05 | 0.01 |
| xy | 0.00 | 0.00 | 62.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 62.95 N/m |
| Eigenvalue 1 | 64.26 N/m |
| Eigenvalue 2 | 110.27 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | -0.000 |
| Fermi level wrt. vacuum | -3.726 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -1.74 |
| 1 | Br | -0.66 |
| 2 | Br | -0.66 |
| 3 | Zr | 1.53 |
| 4 | Zr | 1.53 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1SBr2Zr2-1 |
| Number of atoms | 5 |
| Number of species | 3 |
| Formula | Zr2Br2S |
| Reduced formula | Zr2Br2S |
| Stoichiometry | AB2C2 |
| Unit cell area [Å2] | 12.442 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2C2/SBr2Zr2/SBr2Zr2-84a05d5a8f23 |
| Old uid | SBr2Zr2-899466887109 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 6.202 |
| Structure origin | Wang23 |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 5.136 |
| Fermi level wrt. vacuum [eV] | -3.726 |
| Vacuum level shift [eV] | -0.000 |
| Out-of-plane dipole [e Å/unit cell] | -0.000 |
| minhessianeig | -1.727 |
| Dynamically stable | No |
| Energy [eV] | -29.152 |
| 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] | -1.420 |
