| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.144 |
| Heat of formation [eV/atom] | -1.223 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.739 |
| Band gap (HSE06) [eV] | 1.684 |
| Band gap (G₀W₀) [eV] | 2.183 |
| 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 | ZrSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.867 |
| Thickness [Å] | 3.373 |
| ZrSe2 (1ZrSe2-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.22 |
| Energy above convex hull [eV/atom] | 0.14 |
| Monolayers from C2DB | |
|---|---|
| Zr7Se12 (1Zr7Se12-1) | -1.38 eV/atom |
| ZrSe2 (1ZrSe2-1) | -1.37 eV/atom |
| Zr8Se12 (4Zr2Se3-1) | -1.35 eV/atom |
| Zr9Se12 (3Zr3Se4-1) | -1.30 eV/atom |
| Zr2Se4 (2ZrSe2-1) | -1.29 eV/atom |
| ZrSe2, (1ZrSe2-2) | -1.22 eV/atom |
| Zr2Se6 (2ZrSe3-1) | -1.08 eV/atom |
| Se2Zr3 (1Se2Zr3-1) | -1.07 eV/atom |
| ZrSe2 (1ZrSe2-3) | -1.05 eV/atom |
| Se2Zr2 (2SeZr-1) | -0.91 eV/atom |
| Se2Zr2 (2SeZr-2) | -0.85 eV/atom |
| Se2Zr2 (2SeZr-3) | -0.83 eV/atom |
| Zr2Se10 (2ZrSe5-1) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-4) | -0.73 eV/atom |
| Se2Zr2 (2SeZr-5) | -0.70 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.25 |
| Cij (N/m) | xx | yy | xy |
| xx | 72.66 | 25.77 | -0.02 |
| yy | 25.89 | 72.22 | -0.01 |
| xy | 0.00 | 0.00 | 45.72 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 45.72 N/m |
| Eigenvalue 1 | 46.62 N/m |
| Eigenvalue 2 | 98.27 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.739 |
| Direct band gap (PBE) | 1.007 |
| Valence band maximum wrt. vacuum (PBE) | -6.255 |
| Conduction band minimum wrt. vacuum (PBE) | -5.516 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.684 |
| Direct band gap (HSE06) | 2.030 |
| Valence band maximum wrt. vacuum (HSE06) | -6.794 |
| Conduction band minimum wrt. vacuum (HSE06) | -5.109 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 2.183 |
| Direct band gap (G₀W₀) | 2.457 |
| Valence band maximum wrt. vacuum (G₀W₀) | -7.239 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -5.057 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.52 m0 |
| Max eff. mass | 1.92 m0 |
| DOS eff. mass | 1.00 m0 |
| Crystal coordinates | [0.109, 0.109] |
| Warping parameter | -0.000 |
| Barrier height | > 28.9 meV |
| Distance to barrier | > 0.0195 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.81 m0 |
| Max eff. mass | 1.06 m0 |
| DOS eff. mass | 0.93 m0 |
| Crystal coordinates | [0.377, 0.016] |
| Warping parameter | 0.000 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.80 |
| 1 | Se | -0.90 |
| 2 | Se | -0.91 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.844 |
| Interband polarizability (y) [Å] | 4.844 |
| Interband polarizability (z) [Å] | 0.408 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Exciton binding energy (BSE) [eV] | 0.92 |
| 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 | 1ZrSe2-2 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrSe2 |
| Reduced formula | ZrSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 11.867 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-f17029facf63 |
| Old uid | ZrSe2-f17029facf63 |
| 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] | 3.373 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.739 |
| Direct band gap (PBE) [eV] | 1.007 |
| gap_dir_nosoc | 1.088 |
| Vacuum level [eV] | 4.023 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.886 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.255 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.516 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.254 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 1.684 |
| Direct band gap (HSE06) [eV] | 2.030 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.960 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.794 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -5.109 |
| Band gap (G₀W₀) [eV] | 2.183 |
| Direct band gap (G₀W₀) [eV] | 2.457 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -6.172 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -7.239 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -5.057 |
| E_B | 0.919 |
| Interband polarizability (x) [Å] | 4.844 |
| Interband polarizability (y) [Å] | 4.844 |
| Interband polarizability (z) [Å] | 0.408 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -18.038 |
| 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] | 0.144 |
| Heat of formation [eV/atom] | -1.223 |
