Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | exfoliated02-21 |
COD id of parent bulk structure | COD 4343762 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -1.039 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
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 | Br2Zr2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 10.821 |
Thickness [Å] | 6.120 |
Br2Zr2 (2BrZr-1) | |
---|---|
Heat of formation [eV/atom] | -1.04 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
---|---|
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] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 79.34 | 43.83 | -0.00 |
yy | 43.85 | 79.28 | -0.00 |
xy | 0.00 | -0.00 | 32.64 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 32.64 N/m |
Eigenvalue 1 | 35.47 N/m |
Eigenvalue 2 | 123.16 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.045 |
Valence band maximum wrt. vacuum (PBE) | -3.463 |
Conduction band minimum wrt. vacuum (PBE) | -3.463 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.64 |
1 | Zr | 0.64 |
2 | Br | -0.64 |
3 | Br | -0.64 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 65.343 |
Interband polarizability (y) [Å] | 65.343 |
Interband polarizability (z) [Å] | 0.587 |
Plasma frequency (x) [eV Å0.5] | 1.529 |
Plasma frequency (y) [eV Å0.5] | 1.529 |
Miscellaneous details | |
---|---|
Unique ID | 2BrZr-1 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Br2Zr2 |
Reduced formula | BrZr |
Stoichiometry | AB |
Unit cell area [Å2] | 10.821 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr6Br6 |
Old uid | Br2Zr2-9f1f7cc976e2 |
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] | 6.120 |
Structure origin | exfoliated02-21 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.045 |
gap_dir_nosoc | 0.000 |
Miscellaneous details | |
---|---|
Vacuum level [eV] | 2.829 |
Fermi level wrt. vacuum (PBE) [eV] | -3.463 |
Valence band maximum wrt. vacuum (PBE) [eV] | -3.463 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -3.463 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 65.343 |
Interband polarizability (y) [Å] | 65.343 |
Interband polarizability (z) [Å] | 0.587 |
Plasma frequency (x) [eV Å0.5] | 1.529 |
Plasma frequency (y) [eV Å0.5] | 1.529 |
Energy [eV] | -22.130 |
COD id of parent bulk structure | COD 4343762 |
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] | 0.000 |
Heat of formation [eV/atom] | -1.039 |