Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.742 |
Heat of formation [eV/atom] | -0.585 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.036 |
Band gap (HSE06) [eV] | 0.036 |
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 | |
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Formula | Cl2Zr2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 15.181 |
Thickness [Å] | 3.647 |
Cl2Zr2 (2ClZr-4) | |
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Heat of formation [eV/atom] | -0.58 |
Energy above convex hull [eV/atom] | 0.74 |
Monolayers from C2DB | |
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Zr2Cl6 (2ZrCl3-1) | -1.74 eV/atom |
Zr2Cl6 (2ZrCl3-2) | -1.71 eV/atom |
ZrCl2 (1ZrCl2-1) | -1.71 eV/atom |
Zr2Cl4 (2ZrCl2-1) | -1.68 eV/atom |
ZrCl2 (1ZrCl2-2) | -1.60 eV/atom |
Zr9Cl16 (1Zr9Cl16-1) | -1.48 eV/atom |
Zr10Cl16 (2Zr5Cl8-1) | -1.46 eV/atom |
Cl2Zr2 (2ClZr-1) | -1.33 eV/atom |
Cl2Zr2 (2ClZr-2) | -1.27 eV/atom |
ZrCl2 (1ZrCl2-3) | -1.24 eV/atom |
Cl12Zr13 (1Cl12Zr13-1) | -1.14 eV/atom |
Cl12Zr14 (2Cl6Zr7-1) | -1.03 eV/atom |
Cl2Zr2 (2ClZr-3) | -0.74 eV/atom |
Cl2Zr2, (2ClZr-4) | -0.58 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.20 |
Cij (N/m) | xx | yy | xy |
xx | 52.43 | 47.72 | -0.01 |
yy | 48.28 | 52.54 | 0.01 |
xy | 0.01 | -0.01 | 5.26 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 4.48 N/m |
Eigenvalue 1 | 5.26 N/m |
Eigenvalue 2 | 100.49 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.036 |
Direct band gap (PBE) | 0.036 |
Valence band maximum wrt. vacuum (PBE) | -2.443 |
Conduction band minimum wrt. vacuum (PBE) | -2.407 |
Key values [eV] | |
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Band gap (HSE06) | 0.036 |
Direct band gap (HSE06) | 0.036 |
Valence band maximum wrt. vacuum (HSE06) | -2.278 |
Conduction band minimum wrt. vacuum (HSE06) | -2.241 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.05 m0 |
Max eff. mass | 0.05 m0 |
DOS eff. mass | 0.05 m0 |
Crystal coordinates | [0.333, 0.333] |
Warping parameter | -0.000 |
Barrier height | > 227.9 meV |
Distance to barrier | > 0.023 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.05 m0 |
Max eff. mass | 0.05 m0 |
DOS eff. mass | 0.05 m0 |
Crystal coordinates | [0.333, 0.333] |
Warping parameter | 0.000 |
Barrier height | > 149.9 meV |
Distance to barrier | > 0.023 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cl | -0.88 |
1 | Cl | -0.88 |
2 | Zr | 0.88 |
3 | Zr | 0.87 |
Properties | |
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Interband polarizability (x) [Å] | 28.175 |
Interband polarizability (y) [Å] | 28.502 |
Interband polarizability (z) [Å] | 0.392 |
Plasma frequency (x) [eV Å0.5] | 0.258 |
Plasma frequency (y) [eV Å0.5] | 0.535 |
Miscellaneous details | |
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Unique ID | 2ClZr-4 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Cl2Zr2 |
Reduced formula | ClZr |
Stoichiometry | AB |
Unit cell area [Å2] | 15.181 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClZr/Cl2Zr2-14bc47f10ec6 |
Old uid | Cl2Zr2-14bc47f10ec6 |
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] | 3.647 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.036 |
Direct band gap (PBE) [eV] | 0.036 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.426 |
Fermi level wrt. vacuum (PBE) [eV] | -2.425 |
Miscellaneous details | |
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Valence band maximum wrt. vacuum (PBE) [eV] | -2.443 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -2.407 |
minhessianeig | -0.201 |
Dynamically stable | No |
Band gap (HSE06) [eV] | 0.036 |
Direct band gap (HSE06) [eV] | 0.036 |
Fermi level wrt. vacuum (HSE) [eV] | -2.260 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -2.278 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.241 |
Interband polarizability (x) [Å] | 28.175 |
Interband polarizability (y) [Å] | 28.502 |
Interband polarizability (z) [Å] | 0.392 |
Plasma frequency (x) [eV Å0.5] | 0.258 |
Plasma frequency (y) [eV Å0.5] | 0.535 |
Energy [eV] | -20.716 |
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] | 0.742 |
Heat of formation [eV/atom] | -0.585 |