| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.310 |
| Heat of formation [eV/atom] | -1.276 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.928 |
| Band gap (HSE06) [eV] | 3.101 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | ZrS2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 15.326 |
| Thickness [Å] | 2.853 |
| ZrS2 (1ZrS2-3) | |
|---|---|
| Heat of formation [eV/atom] | -1.28 |
| Energy above convex hull [eV/atom] | 0.31 |
| 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 | -1.23 | -1.23 | 0.00 |
| M | 2.48 | 2.48 | 0.00 |
| X | -4.04 | 1.23 | 0.00 |
| kVBM | -1.23 | -1.23 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.11 | 1.11 | -0.87 |
| DCB [eV] | xx | yy | xy |
| Γ | 2.51 | 2.51 | 0.00 |
| M | -1.24 | -1.24 | 0.00 |
| X | 0.15 | -9.26 | 0.00 |
| kCBM | -0.12 | -0.12 | -0.87 |
| Cij (N/m) | xx | yy | xy |
| xx | 31.25 | 2.20 | -0.00 |
| yy | 2.20 | 31.25 | -0.00 |
| xy | 0.00 | 0.00 | 4.98 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.98 N/m |
| Eigenvalue 1 | 29.05 N/m |
| Eigenvalue 2 | 33.45 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.00 | 0.00 | 0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | 0.00 | -0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | 0.00 |
| y | 0.00 | 0.00 | 0.00 |
| z | 0.04 | -0.04 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.928 |
| Direct band gap (PBE) | 2.545 |
| Valence band maximum wrt. vacuum (PBE) | -6.687 |
| Conduction band minimum wrt. vacuum (PBE) | -4.759 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 3.101 |
| Direct band gap (HSE06) | 3.745 |
| Valence band maximum wrt. vacuum (HSE06) | -7.326 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.225 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.36 m0 |
| Max eff. mass | 3.42 m0 |
| DOS eff. mass | 2.07 m0 |
| Crystal coordinates | [0.001, 0.001] |
| Warping parameter | -0.105 |
| Barrier height | > 33.1 meV |
| Distance to barrier | > 0.0213 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.50 m0 |
| Max eff. mass | 1.05 m0 |
| DOS eff. mass | 0.72 m0 |
| Crystal coordinates | [0.373, 0.373] |
| Warping parameter | 0.010 |
| Barrier height | > 58.0 meV |
| Distance to barrier | > 0.0213 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 4.73 | -0.00 | -0.00 |
| Py | -0.00 | 4.73 | -0.00 |
| Pz | 0.00 | 0.00 | 0.53 |
| ZSij | ux | uy | uz |
| Px | -4.16 | 0.00 | 0.00 |
| Py | 0.00 | -0.57 | 0.00 |
| Pz | -0.00 | 0.00 | -0.26 |
| ZSij | ux | uy | uz |
| Px | -0.57 | -0.00 | 0.00 |
| Py | -0.00 | -4.16 | 0.00 |
| Pz | -0.00 | 0.00 | -0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 2.00 |
| 1 | S | -1.00 |
| 2 | S | -1.00 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.193 |
| Interband polarizability (y) [Å] | 2.192 |
| Interband polarizability (z) [Å] | 0.315 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.98 |
| Phonons only (y) | 1.98 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.17 |
| Total (phonons + electrons) (y) | 4.17 |
| Total (phonons + electrons) (z) | 0.33 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xyx=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xxy= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Miscellaneous details | |
|---|---|
| Unique ID | 1ZrS2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrS2 |
| Reduced formula | ZrS2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 15.326 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrS2/ZrS2-2e44a755e594 |
| Old uid | ZrS2-2e44a755e594 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 2.853 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.928 |
| Direct band gap (PBE) [eV] | 2.545 |
| gap_dir_nosoc | 2.573 |
| Vacuum level [eV] | 2.702 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.723 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.687 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.759 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 3.101 |
| Direct band gap (HSE06) [eV] | 3.745 |
| Fermi level wrt. vacuum (HSE) [eV] | -6.256 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -7.326 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.225 |
| Interband polarizability (x) [Å] | 2.193 |
| Interband polarizability (y) [Å] | 2.192 |
| Interband polarizability (z) [Å] | 0.315 |
| Static polarizability (phonons) (x) [Å] | 1.980 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.173 |
| Static polarizability (phonons) (y) [Å] | 1.980 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.172 |
| Static polarizability (phonons) (z) [Å] | 0.013 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.328 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -19.387 |
| 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] | 0.310 |
| Heat of formation [eV/atom] | -1.276 |
