Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.697 |
Heat of formation [eV/atom] | -0.341 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.045 |
Band gap (HSE06) [eV] | 0.045 |
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] | 16.053 |
Thickness [Å] | 4.017 |
Br2Zr2 (2BrZr-4) | |
---|---|
Heat of formation [eV/atom] | -0.34 |
Energy above convex hull [eV/atom] | 0.70 |
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] | -0.31 |
Cij (N/m) | xx | yy | xy |
xx | 38.27 | 40.47 | -0.00 |
yy | 40.38 | 38.38 | 0.01 |
xy | 0.02 | -0.02 | -0.19 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -2.10 N/m |
Eigenvalue 1 | -0.19 N/m |
Eigenvalue 2 | 78.75 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.045 |
Direct band gap (PBE) | 0.045 |
Valence band maximum wrt. vacuum (PBE) | -2.822 |
Conduction band minimum wrt. vacuum (PBE) | -2.777 |
Key values [eV] | |
---|---|
Band gap (HSE06) | 0.045 |
Direct band gap (HSE06) | 0.045 |
Valence band maximum wrt. vacuum (HSE06) | -2.691 |
Conduction band minimum wrt. vacuum (HSE06) | -2.646 |
Property (VBM) | Value |
---|---|
Min eff. mass | 0.11 m0 |
Max eff. mass | 0.11 m0 |
DOS eff. mass | 0.11 m0 |
Crystal coordinates | [0.333, 0.334] |
Warping parameter | -0.000 |
Barrier height | > 140.2 meV |
Distance to barrier | > 0.0224 Å-1 |
Property (CBM) | Value |
---|---|
Min eff. mass | 0.12 m0 |
Max eff. mass | 0.12 m0 |
DOS eff. mass | 0.12 m0 |
Crystal coordinates | [0.333, 0.334] |
Warping parameter | 0.000 |
Barrier height | > 102.6 meV |
Distance to barrier | > 0.0224 Å-1 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Br | -0.79 |
1 | Br | -0.79 |
2 | Zr | 0.79 |
3 | Zr | 0.78 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 34.743 |
Interband polarizability (y) [Å] | 34.858 |
Interband polarizability (z) [Å] | 0.436 |
Plasma frequency (x) [eV Å0.5] | 0.197 |
Plasma frequency (y) [eV Å0.5] | 0.557 |
Miscellaneous details | |
---|---|
Unique ID | 2BrZr-4 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Br2Zr2 |
Reduced formula | BrZr |
Stoichiometry | AB |
Unit cell area [Å2] | 16.053 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/BrZr/Br2Zr2-f703da1e62c8 |
Old uid | Br2Zr2-f703da1e62c8 |
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] | 4.017 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.045 |
Direct band gap (PBE) [eV] | 0.045 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.527 |
Fermi level wrt. vacuum (PBE) [eV] | -2.799 |
Miscellaneous details | |
---|---|
Valence band maximum wrt. vacuum (PBE) [eV] | -2.822 |
Conduction band minimum wrt. vacuum (PBE) [eV] | -2.777 |
minhessianeig | -0.306 |
Dynamically stable | No |
Band gap (HSE06) [eV] | 0.045 |
Direct band gap (HSE06) [eV] | 0.045 |
Fermi level wrt. vacuum (HSE) [eV] | -2.668 |
Valence band maximum wrt. vacuum (HSE06) [eV] | -2.691 |
Conduction band minimum wrt. vacuum (HSE06) [eV] | -2.646 |
Interband polarizability (x) [Å] | 34.743 |
Interband polarizability (y) [Å] | 34.858 |
Interband polarizability (z) [Å] | 0.436 |
Plasma frequency (x) [eV Å0.5] | 0.197 |
Plasma frequency (y) [eV Å0.5] | 0.557 |
Energy [eV] | -19.341 |
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] | 0.697 |
Heat of formation [eV/atom] | -0.341 |