Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.146 |
Heat of formation [eV/atom] | -0.047 |
Dynamically stable | No |
Basic properties | |
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Magnetic | Yes |
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 | |
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Formula | Te2Fe |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 11.362 |
Thickness [Å] | 3.062 |
FeTe2 (1FeTe2-1) | |
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Heat of formation [eV/atom] | -0.05 |
Energy above convex hull [eV/atom] | 0.15 |
Monolayers from C2DB | |
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Fe2Te4 (2FeTe2-1) | -0.10 eV/atom |
Fe3Te6 (3FeTe2-1) | -0.10 eV/atom |
Fe2Te2 (2FeTe-1) | -0.06 eV/atom |
FeTe2, (1FeTe2-1) | -0.05 eV/atom |
FeTe2 (1FeTe2-2) | -0.03 eV/atom |
Fe2Te2 (2FeTe-2) | -0.01 eV/atom |
Fe2Te2 (2FeTe-3) | 0.02 eV/atom |
Fe2Te6 (2FeTe3-1) | 0.02 eV/atom |
Fe3Te4 (1Fe3Te4-1) | 0.04 eV/atom |
Fe2Te6 (2FeTe3-2) | 0.07 eV/atom |
Te2 (2Te-1) | 0.16 eV/atom |
FeTe2 (1FeTe2-3) | 0.20 eV/atom |
Fe2Te4 (2FeTe2-2) | 0.27 eV/atom |
Te2 (2Te-2) | 0.29 eV/atom |
Fe2Te2 (2FeTe-4) | 0.37 eV/atom |
Fe2Te2 (2FeTe-5) | 0.37 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -1.46 |
Cij (N/m) | xx | yy | xy |
xx | 20.71 | 42.83 | 0.48 |
yy | 40.49 | 19.98 | -0.11 |
xy | 0.00 | 0.00 | -20.97 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -21.30 N/m |
Eigenvalue 1 | -20.97 N/m |
Eigenvalue 2 | 61.99 N/m |
Total magnetic moment [μB] | 1.522 |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.531 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.529 |
Heisenberg model | |
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Nearest neighbor exchange coupling [meV] | 3.069 |
Single-ion anisotropy (out-of-plane) [meV] | 0.133 |
Anisotropic exchange (out-of-plane) [meV] | 0.315 |
Maximum value of Sz at magnetic sites | 1.000 |
Number of nearest neighbors | 6 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Fe | 1.561 | 0.183 |
1 | Te | -0.021 | -0.009 |
2 | Te | -0.021 | -0.009 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.613 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Fe | 0.31 |
1 | Te | -0.16 |
2 | Te | -0.16 |
Properties | |
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Interband polarizability (x) [Å] | 29.323 |
Interband polarizability (y) [Å] | 29.323 |
Interband polarizability (z) [Å] | 0.506 |
Plasma frequency (x) [eV Å0.5] | 5.845 |
Plasma frequency (y) [eV Å0.5] | 5.845 |
Miscellaneous details | |
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Unique ID | 1FeTe2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | Te2Fe |
Reduced formula | Te2Fe |
Stoichiometry | AB2 |
Unit cell area [Å2] | 11.362 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/FeTe2-55863d5a82d9 |
Old uid | FeTe2-55863d5a82d9 |
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] | 3.062 |
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] | 4.215 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -4.613 |
minhessianeig | -1.456 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 29.323 |
Interband polarizability (y) [Å] | 29.323 |
Interband polarizability (z) [Å] | 0.506 |
Plasma frequency (x) [eV Å0.5] | 5.845 |
Plasma frequency (y) [eV Å0.5] | 5.845 |
Energy [eV] | -15.593 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.522 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.531 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.529 |
Nearest neighbor exchange coupling [meV] | 3.069 |
Anisotropic exchange (out-of-plane) [meV] | 0.315 |
Single-ion anisotropy (out-of-plane) [meV] | 0.133 |
Maximum value of Sz at magnetic sites | 1.000 |
Number of nearest neighbors | 6 |
Energy above convex hull [eV/atom] | 0.146 |
Heat of formation [eV/atom] | -0.047 |