| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.296 |
| Heat of formation [eV/atom] | -0.913 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.020 |
| Band gap (HSE06) [eV] | 0.113 |
| 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 | Se2Zr2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 16.208 |
| Thickness [Å] | 3.659 |
| Se2Zr2 (2SeZr-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.91 |
| Energy above convex hull [eV/atom] | 0.30 |
| 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 |
| Cij (N/m) | xx | yy | xy |
| xx | 57.23 | 52.01 | -0.02 |
| yy | 51.39 | 56.93 | -0.00 |
| xy | 0.00 | -0.01 | 6.96 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 5.38 N/m |
| Eigenvalue 1 | 6.96 N/m |
| Eigenvalue 2 | 108.77 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.020 |
| Direct band gap (PBE) | 0.020 |
| Valence band maximum wrt. vacuum (PBE) | -3.787 |
| Conduction band minimum wrt. vacuum (PBE) | -3.767 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.113 |
| Direct band gap (HSE06) | 0.113 |
| Valence band maximum wrt. vacuum (HSE06) | -3.669 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.556 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.02 m0 |
| Max eff. mass | 0.06 m0 |
| DOS eff. mass | 0.03 m0 |
| Crystal coordinates | [0.417, -0.208] |
| Warping parameter | -0.000 |
| Barrier height | > 117.0 meV |
| Distance to barrier | > 0.0167 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.02 m0 |
| Max eff. mass | 0.07 m0 |
| DOS eff. mass | 0.03 m0 |
| Crystal coordinates | [0.209, 0.209] |
| Warping parameter | 0.000 |
| Barrier height | > 87.8 meV |
| Distance to barrier | > 0.0171 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Se | -1.20 |
| 1 | Se | -1.20 |
| 2 | Zr | 1.20 |
| 3 | Zr | 1.20 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 268.775 |
| Interband polarizability (y) [Å] | 273.418 |
| Interband polarizability (z) [Å] | 0.422 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 6063.69 |
| Phonons only (y) | 2587.84 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 6332.46 |
| Total (phonons + electrons) (y) | 2861.25 |
| Total (phonons + electrons) (z) | 0.44 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0. | 3 |
| Mode 2 | 65.4 | 2 |
| Mode 3 | 158.8 | 1 |
| Mode 4 | 214.2 | 1 |
| Mode 5 | 218.6 | 2 |
| Mode 6 | 245.3 | 1 |
| Mode 7 | 260.5 | 2 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2SeZr-1 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Se2Zr2 |
| Reduced formula | SeZr |
| Stoichiometry | AB |
| Unit cell area [Å2] | 16.208 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/SeZr/Se2Zr2-a1b04a4b1428 |
| Old uid | Se2Zr2-a1b04a4b1428 |
| 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] | 3.659 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.020 |
| Direct band gap (PBE) [eV] | 0.020 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.724 |
| Fermi level wrt. vacuum (PBE) [eV] | -3.777 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -3.787 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.767 |
| minhessianeig | 0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.113 |
| Direct band gap (HSE06) [eV] | 0.113 |
| Fermi level wrt. vacuum (HSE) [eV] | -3.612 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -3.669 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.556 |
| Interband polarizability (x) [Å] | 268.775 |
| Interband polarizability (y) [Å] | 273.418 |
| Interband polarizability (z) [Å] | 0.422 |
| Static polarizability (phonons) (x) [Å] | 6063.688 |
| Static polarizability (phonons + electrons) (x) [Å] | 6332.464 |
| Static polarizability (phonons) (y) [Å] | 2587.836 |
| Static polarizability (phonons + electrons) (y) [Å] | 2861.255 |
| Static polarizability (phonons) (z) [Å] | 0.015 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.437 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -25.425 |
| 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] | 0.296 |
| Heat of formation [eV/atom] | -0.913 |
