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 | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.020 |
Band gap (HSE06) [eV] | 0.113 |
Symmetries | |
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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) | |
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Heat of formation [eV/atom] | -0.91 |
Energy above convex hull [eV/atom] | 0.30 |
Monolayers from C2DB | |
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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] | |
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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 | |
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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 | |
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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 | |
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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 |