Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | exfoliated02-21 |
ICSD id of parent bulk structure | ICSD 35700 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.068 |
Heat of formation [eV/atom] | -0.971 |
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] | 10.328 |
Thickness [Å] | 6.354 |
Br2Zr2 (2BrZr-2) | |
---|---|
Heat of formation [eV/atom] | -0.97 |
Energy above convex hull [eV/atom] | 0.07 |
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 | 101.36 | 46.23 | -0.11 |
yy | 44.72 | 100.10 | -0.12 |
xy | 0.01 | 0.01 | 61.27 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 55.26 N/m |
Eigenvalue 1 | 61.27 N/m |
Eigenvalue 2 | 146.20 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.084 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 0.64 |
1 | Zr | 0.65 |
2 | Br | -0.64 |
3 | Br | -0.64 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 31.365 |
Interband polarizability (y) [Å] | 31.455 |
Interband polarizability (z) [Å] | 0.608 |
Plasma frequency (x) [eV Å0.5] | 5.324 |
Plasma frequency (y) [eV Å0.5] | 5.329 |
Miscellaneous details | |
---|---|
Unique ID | 2BrZr-2 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Br2Zr2 |
Reduced formula | BrZr |
Stoichiometry | AB |
Unit cell area [Å2] | 10.328 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/ICSD-COD/2el/Zr2Br2 |
Old uid | Br2Zr2-f379db2a4682 |
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] | 6.354 |
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] | 2.969 |
Fermi level wrt. vacuum (PBE) [eV] | -4.084 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 31.365 |
Interband polarizability (y) [Å] | 31.455 |
Interband polarizability (z) [Å] | 0.608 |
Plasma frequency (x) [eV Å0.5] | 5.324 |
Plasma frequency (y) [eV Å0.5] | 5.329 |
Energy [eV] | -21.860 |
ICSD id of parent bulk structure | ICSD 35700 |
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] | 0.068 |
Heat of formation [eV/atom] | -0.971 |