| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.501 |
| Heat of formation [eV/atom] | -0.913 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| 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 | Zr2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.093 |
| Thickness [Å] | 5.700 |
| S2Zr2 (2SZr-5) | |
|---|---|
| Heat of formation [eV/atom] | -0.91 |
| Energy above convex hull [eV/atom] | 0.50 |
| Monolayers from C2DB | |
|---|---|
| ZrS2 (1ZrS2-1) | -1.59 eV/atom |
| Zr2S4 (2ZrS2-1) | -1.52 eV/atom |
| Zr2S4 (2ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-2) | -1.40 eV/atom |
| ZrS2 (1ZrS2-3) | -1.28 eV/atom |
| Zr2S6 (2ZrS3-1) | -1.25 eV/atom |
| S2Zr3 (1S2Zr3-1) | -1.24 eV/atom |
| S2Zr2 (2SZr-1) | -1.15 eV/atom |
| S2Zr2 (2SZr-2) | -1.03 eV/atom |
| S2Zr2 (2SZr-3) | -0.96 eV/atom |
| S2Zr2 (2SZr-4) | -0.93 eV/atom |
| S2Zr2, (2SZr-5) | -0.91 eV/atom |
| Zr2S10 (2ZrS5-1) | -0.70 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.22 |
| Cij (N/m) | xx | yy | xy |
| xx | 57.23 | 10.93 | -0.01 |
| yy | 10.28 | 58.92 | 0.00 |
| xy | 0.04 | -0.02 | 49.35 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 47.44 N/m |
| Eigenvalue 1 | 49.35 N/m |
| Eigenvalue 2 | 68.71 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.979 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.09 |
| 1 | S | -1.09 |
| 2 | S | -1.09 |
| 3 | Zr | 1.08 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 52.816 |
| Interband polarizability (y) [Å] | 52.847 |
| Interband polarizability (z) [Å] | 0.569 |
| Plasma frequency (x) [eV Å0.5] | 7.106 |
| Plasma frequency (y) [eV Å0.5] | 7.107 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SZr-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2S2 |
| Reduced formula | ZrS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.093 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-6a28060acfbf |
| Old uid | S2Zr2-6a28060acfbf |
| 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] | 5.700 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.827 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.979 |
| minhessianeig | -0.217 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 52.816 |
| Interband polarizability (y) [Å] | 52.847 |
| Interband polarizability (z) [Å] | 0.569 |
| Plasma frequency (x) [eV Å0.5] | 7.106 |
| Plasma frequency (y) [eV Å0.5] | 7.107 |
| Energy [eV] | -26.612 |
| Magnetic | No |
| 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] | 0.501 |
| Heat of formation [eV/atom] | -0.913 |
