Structure info | |
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Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.455 |
Heat of formation [eV/atom] | -0.584 |
Dynamically stable | No |
Basic properties | |
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Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Br2Zr2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 16.657 |
Thickness [Å] | 3.990 |
Br2Zr2 (2BrZr-3) | |
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Heat of formation [eV/atom] | -0.58 |
Energy above convex hull [eV/atom] | 0.46 |
Monolayers from C2DB | |
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Zr2Br6 (2ZrBr3-1) | -1.36 eV/atom |
Zr2Br4 (2ZrBr2-1) | -1.34 eV/atom |
ZrBr2 (1ZrBr2-1) | -1.34 eV/atom |
Zr2Br6 (2ZrBr3-2) | -1.33 eV/atom |
ZrBr2 (1ZrBr2-2) | -1.23 eV/atom |
Br2Zr2 (2BrZr-1) | -1.04 eV/atom |
Br2Zr2 (2BrZr-2) | -0.97 eV/atom |
Br16Zr18 (2Br8Zr9-1) | -0.88 eV/atom |
ZrBr2 (1ZrBr2-3) | -0.88 eV/atom |
Br12Zr13 (1Br12Zr13-1) | -0.81 eV/atom |
Br2Zr2, (2BrZr-3) | -0.58 eV/atom |
Br2Zr2 (2BrZr-4) | -0.34 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.68 |
Cij (N/m) | xx | yy | xy |
xx | 44.02 | 56.74 | -0.00 |
yy | 56.74 | 44.02 | -0.00 |
xy | -0.00 | -0.00 | 36.40 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -12.73 N/m |
Eigenvalue 1 | 36.40 N/m |
Eigenvalue 2 | 100.76 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.820 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Br | -0.66 |
1 | Br | -0.66 |
2 | Zr | 0.66 |
3 | Zr | 0.66 |
Properties | |
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Interband polarizability (x) [Å] | 11.295 |
Interband polarizability (y) [Å] | 11.295 |
Interband polarizability (z) [Å] | 0.391 |
Plasma frequency (x) [eV Å0.5] | 7.095 |
Plasma frequency (y) [eV Å0.5] | 7.095 |
Miscellaneous details | |
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Unique ID | 2BrZr-3 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Br2Zr2 |
Reduced formula | BrZr |
Stoichiometry | AB |
Unit cell area [Å2] | 16.657 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-842b657648e3 |
Old uid | Br2Zr2-842b657648e3 |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 3.990 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.444 |
Fermi level wrt. vacuum (PBE) [eV] | -3.820 |
minhessianeig | -0.677 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 11.295 |
Interband polarizability (y) [Å] | 11.295 |
Interband polarizability (z) [Å] | 0.391 |
Plasma frequency (x) [eV Å0.5] | 7.095 |
Plasma frequency (y) [eV Å0.5] | 7.095 |
Energy [eV] | -20.310 |
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] | 0.455 |
Heat of formation [eV/atom] | -0.584 |