| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.319 |
| Heat of formation [eV/atom] | -1.048 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.446 |
| Band gap (HSE06) [eV] | 2.507 |
| 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 | ZrSe2 |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 16.303 |
| Thickness [Å] | 3.113 |
| ZrSe2 (1ZrSe2-3) | |
|---|---|
| Heat of formation [eV/atom] | -1.05 |
| Energy above convex hull [eV/atom] | 0.32 |
| 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] | -0.00 |
| DVB [eV] | xx | yy | xy |
| Γ | -2.28 | -2.28 | 0.00 |
| M | 2.10 | 2.10 | 0.00 |
| X | -4.80 | 0.25 | 0.00 |
| kVBM | -2.28 | -2.28 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 1.40 | 1.40 | -0.85 |
| DCB [eV] | xx | yy | xy |
| Γ | 1.46 | 1.46 | -0.00 |
| M | -1.67 | -1.67 | -0.00 |
| X | -0.02 | -8.61 | -0.00 |
| kCBM | -0.88 | -0.88 | -0.85 |
| Cij (N/m) | xx | yy | xy |
| xx | 26.08 | 2.26 | 0.00 |
| yy | 2.25 | 26.08 | 0.00 |
| xy | 0.00 | 0.00 | 4.45 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.45 N/m |
| Eigenvalue 1 | 23.83 N/m |
| Eigenvalue 2 | 28.34 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | -0.00 | -0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | 0.01 | -0.01 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.00 | -0.00 | -0.00 |
| y | 0.00 | -0.00 | 0.00 |
| z | 0.03 | -0.03 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.446 |
| Direct band gap (PBE) | 2.005 |
| Valence band maximum wrt. vacuum (PBE) | -6.048 |
| Conduction band minimum wrt. vacuum (PBE) | -4.602 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 2.507 |
| Direct band gap (HSE06) | 3.175 |
| Valence band maximum wrt. vacuum (HSE06) | -6.589 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.082 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.62 m0 |
| Max eff. mass | ∞ |
| DOS eff. mass | ∞ |
| Crystal coordinates | [0.000, 0.001] |
| Warping parameter | -0.007 |
| Barrier height | > 41.1 meV |
| Distance to barrier | > 0.0155 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.54 m0 |
| Max eff. mass | 1.10 m0 |
| DOS eff. mass | 0.77 m0 |
| Crystal coordinates | [0.361, 0.361] |
| Warping parameter | 0.000 |
| Barrier height | > 31.5 meV |
| Distance to barrier | > 0.0155 Å-1 |
| ZZrij | ux | uy | uz |
| Px | 4.47 | 0.00 | -0.00 |
| Py | 0.00 | 4.47 | 0.00 |
| Pz | 0.00 | 0.00 | 0.40 |
| ZSeij | ux | uy | uz |
| Px | -4.02 | -0.00 | -0.00 |
| Py | 0.00 | -0.44 | -0.00 |
| Pz | -0.00 | -0.00 | -0.20 |
| ZSeij | ux | uy | uz |
| Px | -0.44 | 0.00 | -0.00 |
| Py | 0.00 | -4.02 | -0.00 |
| Pz | -0.00 | 0.00 | -0.20 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Zr | 1.84 |
| 1 | Se | -0.92 |
| 2 | Se | -0.92 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 2.664 |
| Interband polarizability (y) [Å] | 2.665 |
| Interband polarizability (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.90 |
| Phonons only (y) | 1.90 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 4.56 |
| Total (phonons + electrons) (y) | 4.56 |
| Total (phonons + electrons) (z) | 0.36 |
| 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 | 1ZrSe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | ZrSe2 |
| Reduced formula | ZrSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 16.303 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/ZrSe2/ZrSe2-001dfe9a7fa2 |
| Old uid | ZrSe2-001dfe9a7fa2 |
| 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] | 3.113 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 1.446 |
| Direct band gap (PBE) [eV] | 2.005 |
| gap_dir_nosoc | 2.068 |
| Vacuum level [eV] | 2.797 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.325 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -6.048 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.602 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 2.507 |
| Direct band gap (HSE06) [eV] | 3.175 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.451 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -6.589 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.082 |
| Interband polarizability (x) [Å] | 2.664 |
| Interband polarizability (y) [Å] | 2.665 |
| Interband polarizability (z) [Å] | 0.352 |
| Static polarizability (phonons) (x) [Å] | 1.899 |
| Static polarizability (phonons + electrons) (x) [Å] | 4.563 |
| Static polarizability (phonons) (y) [Å] | 1.899 |
| Static polarizability (phonons + electrons) (y) [Å] | 4.564 |
| Static polarizability (phonons) (z) [Å] | 0.008 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.360 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -17.513 |
| 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] | 0.319 |
| Heat of formation [eV/atom] | -1.048 |
