Structure info | |
---|---|
Layer group | p-62m |
Layer group number | 79 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.104 |
Heat of formation [eV/atom] | -1.333 |
Dynamically stable | Yes |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 79 |
Layer group | p-62m |
Space group number (bulk in AA-stacking) | 189 |
Space group (bulk in AA-stacking) | P-62m |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Zr2Br6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 37.415 |
Thickness [Å] | 3.435 |
Zr2Br6 (2ZrBr3-2) | |
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Heat of formation [eV/atom] | -1.33 |
Energy above convex hull [eV/atom] | 0.10 |
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] | 0.00 |
Cij (N/m) | xx | yy | xy |
xx | 15.30 | 5.45 | -0.12 |
yy | 5.31 | 15.57 | -0.13 |
xy | 0.00 | 0.00 | 9.73 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 9.73 N/m |
Eigenvalue 1 | 10.05 N/m |
Eigenvalue 2 | 20.81 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 1.987 |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.217 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.217 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 106.029 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | 0.104 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Zr | 0.605 | -0.038 |
1 | Zr | 0.605 | -0.038 |
2 | Br | -0.003 | -0.002 |
3 | Br | -0.003 | -0.002 |
4 | Br | -0.003 | -0.002 |
5 | Br | -0.003 | -0.002 |
6 | Br | -0.003 | -0.002 |
7 | Br | -0.003 | -0.002 |
Property | Value |
---|---|
Half-metal gap (PBE) [eV] | 3.053 |
halfmetal_gap_dir | 3.148 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.210 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.78 |
1 | Zr | 1.78 |
2 | Br | -0.59 |
3 | Br | -0.59 |
4 | Br | -0.59 |
5 | Br | -0.59 |
6 | Br | -0.59 |
7 | Br | -0.59 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 7.718 |
Interband polarizability (y) [Å] | 7.718 |
Interband polarizability (z) [Å] | 0.373 |
Plasma frequency (x) [eV Å0.5] | 1.486 |
Plasma frequency (y) [eV Å0.5] | 1.486 |
Miscellaneous details | |
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Unique ID | 2ZrBr3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Zr2Br6 |
Reduced formula | ZrBr3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 37.415 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrBr3/Zr2Br6-e33da2247ac2 |
Old uid | Zr2Br6-e33da2247ac2 |
Space group (bulk in AA-stacking) | P-62m |
Space group number (bulk in AA-stacking) | 189 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 79 |
Layer group | p-62m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.435 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.103 |
Fermi level wrt. vacuum (PBE) [eV] | -4.210 |
Miscellaneous details | |
---|---|
minhessianeig | 0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 7.718 |
Interband polarizability (y) [Å] | 7.718 |
Interband polarizability (z) [Å] | 0.373 |
Plasma frequency (x) [eV Å0.5] | 1.486 |
Plasma frequency (y) [eV Å0.5] | 1.486 |
Energy [eV] | -34.979 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.987 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.217 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.217 |
Nearest neighbor exchange coupling [meV] | 106.029 |
Anisotropic exchange (out-of-plane) [meV] | 0.104 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Half-metal gap (PBE) [eV] | 3.053 |
halfmetal_gap_dir | 3.148 |
Energy above convex hull [eV/atom] | 0.104 |
Heat of formation [eV/atom] | -1.333 |