| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.190 |
| Heat of formation [eV/atom] | -1.396 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.965 |
| Band gap (HSE06) [eV] | 2.023 |
| Band gap (G₀W₀) [eV] | 2.748 |
| 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 | ZrS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.046 |
| Thickness [Å] | 3.140 |
| ZrS2 (1ZrS2-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.40 |
| Energy above convex hull [eV/atom] | 0.19 |
| 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] | -0.80 |
| Cij (N/m) | xx | yy | xy |
| xx | 84.59 | 31.41 | 0.02 |
| yy | 31.42 | 84.43 | 0.01 |
| xy | 0.00 | 0.00 | 52.77 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 52.77 N/m |
| Eigenvalue 1 | 53.09 N/m |
| Eigenvalue 2 | 115.93 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.965 |
| Direct band gap (PBE) | 1.145 |
| Valence band maximum wrt. vacuum (PBE) | -6.849 |
| Conduction band minimum wrt. vacuum (PBE) | -5.884 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.023 |
| Direct band gap (HSE06) | 2.297 |
| Valence band maximum wrt. vacuum (HSE06) | -7.475 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.452 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.748 |
| Direct band gap (G₀W₀) | 2.994 |
| Valence band maximum wrt. vacuum (G₀W₀) | -8.039 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -5.290 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.83 m0 |
| Max eff. mass | 2.16 m0 |
| DOS eff. mass | 1.34 m0 |
| Crystal coordinates | [0.118, 0.118] |
| Warping parameter | -0.000 |
| Barrier height | > 27.3 meV |
| Distance to barrier | > 0.0202 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.95 m0 |
| Max eff. mass | 2.86 m0 |
| DOS eff. mass | 1.65 m0 |
| Crystal coordinates | [0.365, 0.029] |
| Warping parameter | 0.000 |
| Barrier height | 2.9 meV |
| Distance to barrier | 0.00736 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.97 |
| 1 | S | -0.98 |
| 2 | S | -0.99 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 3.527 |
| Interband polarizability (y) [Å] | 3.527 |
| Interband polarizability (z) [Å] | 0.371 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 1.18 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrS2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrS2 |
| Reduced formula | ZrS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.046 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrS2/ZrS2-1a039e022308 |
| Old uid | ZrS2-1a039e022308 |
| 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] | 3.140 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.965 |
| Direct band gap (PBE) [eV] | 1.145 |
| gap_dir_nosoc | 1.175 |
| Vacuum level [eV] | 3.951 |
| Fermi level wrt. vacuum (PBE) [eV] | -6.366 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.849 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.884 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.805 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 2.023 |
| Direct band gap (HSE06) [eV] | 2.297 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.467 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.475 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.452 |
| Band gap (G₀W₀) [eV] | 2.748 |
| Direct band gap (G₀W₀) [eV] | 2.994 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -6.664 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -8.039 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -5.290 |
| E_B | 1.184 |
| Interband polarizability (x) [Å] | 3.527 |
| Interband polarizability (y) [Å] | 3.527 |
| Interband polarizability (z) [Å] | 0.371 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -19.746 |
| 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] | 0.190 |
| Heat of formation [eV/atom] | -1.396 |
