| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.488 |
| Heat of formation [eV/atom] | -0.925 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Zr2S2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.049 |
| Thickness [Å] | 5.665 |
| S2Zr2 (2SZr-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.93 |
| Energy above convex hull [eV/atom] | 0.49 |
| 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] | -0.47 |
| Cij (N/m) | xx | yy | xy |
| xx | 57.40 | -0.26 | 0.00 |
| yy | -0.25 | 57.40 | 0.00 |
| xy | 0.00 | 0.00 | 58.27 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 57.15 N/m |
| Eigenvalue 1 | 57.66 N/m |
| Eigenvalue 2 | 58.27 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.896 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.10 |
| 1 | Zr | 1.05 |
| 2 | S | -1.07 |
| 3 | S | -1.07 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 22.788 |
| Interband polarizability (y) [Å] | 22.788 |
| Interband polarizability (z) [Å] | 0.567 |
| Plasma frequency (x) [eV Å0.5] | 4.631 |
| Plasma frequency (y) [eV Å0.5] | 4.631 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SZr-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Zr2S2 |
| Reduced formula | ZrS |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.049 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-23924b3c18e9 |
| Old uid | S2Zr2-23924b3c18e9 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 5.665 |
| 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] | 4.864 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.896 |
| minhessianeig | -0.474 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 22.788 |
| Interband polarizability (y) [Å] | 22.788 |
| Interband polarizability (z) [Å] | 0.567 |
| Plasma frequency (x) [eV Å0.5] | 4.631 |
| Plasma frequency (y) [eV Å0.5] | 4.631 |
| Energy [eV] | -26.663 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.253 |
| 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] | 0.488 |
| Heat of formation [eV/atom] | -0.925 |
