Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | exfoliated02-21 |
ICSD id of parent bulk structure | ICSD 35701 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.056 |
Heat of formation [eV/atom] | -1.271 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
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 | Zr2Cl2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 9.709 |
Thickness [Å] | 6.104 |
Cl2Zr2 (2ClZr-2) | |
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Heat of formation [eV/atom] | -1.27 |
Energy above convex hull [eV/atom] | 0.06 |
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 101.05 | 53.81 | -0.24 |
yy | 53.66 | 100.59 | -0.35 |
xy | 0.00 | 0.00 | 46.95 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 46.95 N/m |
Eigenvalue 1 | 47.08 N/m |
Eigenvalue 2 | 154.56 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.455 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.70 |
1 | Zr | 0.70 |
2 | Cl | -0.70 |
3 | Cl | -0.70 |
Properties | |
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Interband polarizability (x) [Å] | 36.016 |
Interband polarizability (y) [Å] | 35.816 |
Interband polarizability (z) [Å] | 0.557 |
Plasma frequency (x) [eV Å0.5] | 5.920 |
Plasma frequency (y) [eV Å0.5] | 5.924 |
Miscellaneous details | |
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Unique ID | 2ClZr-2 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Zr2Cl2 |
Reduced formula | ZrCl |
Stoichiometry | AB |
Unit cell area [Å2] | 9.709 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr2Cl2 |
Old uid | Cl2Zr2-b8382c030a92 |
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] | 6.104 |
Structure origin | exfoliated02-21 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.020 |
Fermi level wrt. vacuum (PBE) [eV] | -4.455 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 36.016 |
Interband polarizability (y) [Å] | 35.816 |
Interband polarizability (z) [Å] | 0.557 |
Plasma frequency (x) [eV Å0.5] | 5.920 |
Plasma frequency (y) [eV Å0.5] | 5.924 |
Energy [eV] | -23.460 |
ICSD id of parent bulk structure | ICSD 35701 |
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] | 0.056 |
Heat of formation [eV/atom] | -1.271 |