| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.260 |
| Heat of formation [eV/atom] | -1.154 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.132 |
| Band gap (HSE06) [eV] | 0.067 |
| 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 | S2Zr2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.247 |
| Thickness [Å] | 3.328 |
| S2Zr2 (2SZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.15 |
| Energy above convex hull [eV/atom] | 0.26 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | 2.98 | 3.12 | -0.00 |
| X | -1.83 | -1.77 | -0.00 |
| A1 | -1.83 | -1.77 | 0.00 |
| Y | 1.42 | -0.71 | 1.98 |
| kVBM | 2.35 | 4.15 | -0.69 |
| xx | yy | xy | |
| Band gap [eV] | 2.34 | -2.53 | 0.69 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.01 | -0.97 | 0.00 |
| X | 0.46 | 0.50 | 0.00 |
| A1 | 0.46 | 0.50 | 0.00 |
| Y | -1.97 | -0.13 | -1.61 |
| kCBM | 4.69 | 1.62 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 78.10 | 62.19 | -0.01 |
| yy | 62.35 | 78.49 | 0.00 |
| xy | 0.00 | -0.01 | 17.73 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 16.02 N/m |
| Eigenvalue 1 | 17.73 N/m |
| Eigenvalue 2 | 140.57 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.132 |
| Direct band gap (PBE) | 0.136 |
| Valence band maximum wrt. vacuum (PBE) | -3.609 |
| Conduction band minimum wrt. vacuum (PBE) | -3.477 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.067 |
| Direct band gap (HSE06) | 0.067 |
| Valence band maximum wrt. vacuum (HSE06) | -3.403 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.336 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.01 m0 |
| Max eff. mass | 0.03 m0 |
| DOS eff. mass | 0.01 m0 |
| Crystal coordinates | [0.200, 0.200] |
| Warping parameter | -0.000 |
| Barrier height | > 152.0 meV |
| Distance to barrier | > 0.0172 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.01 m0 |
| Max eff. mass | 0.03 m0 |
| DOS eff. mass | 0.02 m0 |
| Crystal coordinates | [0.401, -0.201] |
| Warping parameter | 0.000 |
| Barrier height | > 79.1 meV |
| Distance to barrier | > 0.0178 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | S | -1.32 |
| 1 | S | -1.32 |
| 2 | Zr | 1.32 |
| 3 | Zr | 1.32 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 80.344 |
| Interband polarizability (y) [Å] | 80.162 |
| Interband polarizability (z) [Å] | 0.398 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 6306.41 |
| Phonons only (y) | 3028.12 |
| Phonons only (z) | 0.03 |
| Total (phonons + electrons) (x) | 6386.76 |
| Total (phonons + electrons) (y) | 3108.29 |
| Total (phonons + electrons) (z) | 0.43 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 94.6 | 2 |
| Mode 3 | 229.7 | 1 |
| Mode 4 | 276.1 | 1 |
| Mode 5 | 284.2 | 1 |
| Mode 6 | 314. | 2 |
| Mode 7 | 353.2 | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SZr-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | S2Zr2 |
| Reduced formula | SZr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.247 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SZr/S2Zr2-8e309f5eccc0 |
| Old uid | S2Zr2-8e309f5eccc0 |
| 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] | 3.328 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.132 |
| Direct band gap (PBE) [eV] | 0.136 |
| gap_dir_nosoc | 0.135 |
| Vacuum level [eV] | 3.578 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.543 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.609 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.477 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.067 |
| Direct band gap (HSE06) [eV] | 0.067 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.370 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.403 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.336 |
| Interband polarizability (x) [Å] | 80.344 |
| Interband polarizability (y) [Å] | 80.162 |
| Interband polarizability (z) [Å] | 0.398 |
| Static polarizability (phonons) (x) [Å] | 6306.414 |
| Static polarizability (phonons + electrons) (x) [Å] | 6386.758 |
| Static polarizability (phonons) (y) [Å] | 3028.124 |
| Static polarizability (phonons + electrons) (y) [Å] | 3108.286 |
| Static polarizability (phonons) (z) [Å] | 0.028 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.426 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -27.578 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| topology | Z2=1 |
| Energy above convex hull [eV/atom] | 0.260 |
| Heat of formation [eV/atom] | -1.154 |
