Structure info | |
---|---|
Layer group | p-31m |
Layer group number | 71 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.073 |
Heat of formation [eV/atom] | -1.364 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 71 |
Layer group | p-31m |
Space group number (bulk in AA-stacking) | 162 |
Space group (bulk in AA-stacking) | P-31m |
Point group | -3m |
Inversion symmetry | Yes |
Structure data | |
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Formula | Zr2Br6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 37.561 |
Thickness [Å] | 3.218 |
Zr2Br6 (2ZrBr3-1) | |
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Heat of formation [eV/atom] | -1.36 |
Energy above convex hull [eV/atom] | 0.07 |
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] | -6.23 |
Cij (N/m) | xx | yy | xy |
xx | -26.08 | 60.10 | 0.14 |
yy | 27.49 | 9.64 | 0.07 |
xy | 0.00 | -0.00 | -45.90 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -52.62 N/m |
Eigenvalue 1 | -45.90 N/m |
Eigenvalue 2 | 36.18 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 1.996 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.703 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.684 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 83.001 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.550 |
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 | 0.620 | -0.068 |
1 | Zr | 0.620 | -0.068 |
2 | Br | 0.006 | 0.000 |
3 | Br | 0.006 | -0.002 |
4 | Br | 0.006 | -0.002 |
5 | Br | 0.006 | 0.000 |
6 | Br | 0.006 | -0.002 |
7 | Br | 0.006 | -0.002 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.342 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Zr | 1.84 |
1 | Zr | 1.84 |
2 | Br | -0.61 |
3 | Br | -0.61 |
4 | Br | -0.62 |
5 | Br | -0.61 |
6 | Br | -0.61 |
7 | Br | -0.62 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 13.186 |
Interband polarizability (y) [Å] | 13.186 |
Interband polarizability (z) [Å] | 0.359 |
Plasma frequency (x) [eV Å0.5] | 2.661 |
Plasma frequency (y) [eV Å0.5] | 2.661 |
Miscellaneous details | |
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Unique ID | 2ZrBr3-1 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Zr2Br6 |
Reduced formula | ZrBr3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 37.561 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/ZrBr3/Zr2Br6-7f49d473708d |
Old uid | Zr2Br6-7f49d473708d |
Space group (bulk in AA-stacking) | P-31m |
Space group number (bulk in AA-stacking) | 162 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 71 |
Layer group | p-31m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.218 |
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] | 3.109 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -4.342 |
minhessianeig | -6.228 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 13.186 |
Interband polarizability (y) [Å] | 13.186 |
Interband polarizability (z) [Å] | 0.359 |
Plasma frequency (x) [eV Å0.5] | 2.661 |
Plasma frequency (y) [eV Å0.5] | 2.661 |
Energy [eV] | -35.228 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.996 |
Spin axis | x |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.703 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.684 |
Nearest neighbor exchange coupling [meV] | 83.001 |
Anisotropic exchange (out-of-plane) [meV] | -0.550 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 3 |
Energy above convex hull [eV/atom] | 0.073 |
Heat of formation [eV/atom] | -1.364 |