Structure info | |
---|---|
Layer group | p-4m2 |
Layer group number | 59 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.392 |
Heat of formation [eV/atom] | 0.199 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 59 |
Layer group | p-4m2 |
Space group number (bulk in AA-stacking) | 115 |
Space group (bulk in AA-stacking) | P-4m2 |
Point group | -42m |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Te2Fe |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 10.755 |
Thickness [Å] | 4.007 |
FeTe2 (1FeTe2-3) | |
---|---|
Heat of formation [eV/atom] | 0.20 |
Energy above convex hull [eV/atom] | 0.39 |
Monolayers from C2DB | |
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Te4Fe2 (2FeTe2-1) | -0.10 eV/atom |
Te6Fe3 (3FeTe2-1) | -0.10 eV/atom |
Te2Fe2 (2FeTe-1) | -0.06 eV/atom |
Te2Fe (1FeTe2-1) | -0.05 eV/atom |
Te2Fe (1FeTe2-2) | -0.03 eV/atom |
Te2Fe2 (2FeTe-2) | -0.01 eV/atom |
Te2Fe2 (2FeTe-3) | 0.02 eV/atom |
Te6Fe2 (2FeTe3-1) | 0.02 eV/atom |
Te4Fe3 (1Fe3Te4-1) | 0.04 eV/atom |
Te6Fe2 (2FeTe3-2) | 0.07 eV/atom |
Te2 (2Te-1) | 0.16 eV/atom |
Te2Fe, (1FeTe2-3) | 0.20 eV/atom |
Te4Fe2 (2FeTe2-2) | 0.27 eV/atom |
Te2 (2Te-2) | 0.29 eV/atom |
Te2Fe2 (2FeTe-4) | 0.37 eV/atom |
Te2Fe2 (2FeTe-5) | 0.37 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -4.46 |
Cij (N/m) | xx | yy | xy |
xx | 47.32 | 14.18 | -0.08 |
yy | 14.60 | 47.32 | -0.08 |
xy | 0.00 | 0.00 | -5.75 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -5.75 N/m |
Eigenvalue 1 | 32.93 N/m |
Eigenvalue 2 | 61.71 N/m |
Total magnetic moment [μB] | 3.152 |
Magnetic anisotropy energy, xz [meV/unit cell] | -1.333 |
Magnetic anisotropy energy, yz [meV/unit cell] | -1.333 |
Heisenberg model | |
---|---|
Nearest neighbor exchange coupling [meV] | -7.550 |
Single-ion anisotropy (out-of-plane) [meV] | 1.287 |
Anisotropic exchange (out-of-plane) [meV] | -0.037 |
Maximum value of Sz at magnetic sites | 1.500 |
Number of nearest neighbors | 4 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Fe | 2.843 | 0.188 |
1 | Te | 0.013 | -0.016 |
2 | Te | 0.013 | -0.016 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.515 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Fe | 0.43 |
1 | Te | -0.21 |
2 | Te | -0.21 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 836.666 |
Interband polarizability (y) [Å] | 836.907 |
Interband polarizability (z) [Å] | 0.567 |
Plasma frequency (x) [eV Å0.5] | 11.478 |
Plasma frequency (y) [eV Å0.5] | 11.559 |
Miscellaneous details | |
---|---|
Unique ID | 1FeTe2-3 |
Number of atoms | 3 |
Number of species | 2 |
Formula | Te2Fe |
Reduced formula | Te2Fe |
Stoichiometry | AB2 |
Unit cell area [Å2] | 10.755 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/FeTe2-cbe6e1cec124 |
Old uid | FeTe2-cbe6e1cec124 |
Space group (bulk in AA-stacking) | P-4m2 |
Space group number (bulk in AA-stacking) | 115 |
Point group | -42m |
Inversion symmetry | No |
Layer group number | 59 |
Layer group | p-4m2 |
2D Bravais type | Square (tp) |
Thickness [Å] | 4.007 |
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] | 4.306 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -4.515 |
minhessianeig | -4.460 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 836.666 |
Interband polarizability (y) [Å] | 836.907 |
Interband polarizability (z) [Å] | 0.567 |
Plasma frequency (x) [eV Å0.5] | 11.478 |
Plasma frequency (y) [eV Å0.5] | 11.559 |
Energy [eV] | -14.854 |
Magnetic | Yes |
Total magnetic moment [μB] | 3.152 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -1.333 |
Magnetic anisotropy energy, yz [meV/unit cell] | -1.333 |
Nearest neighbor exchange coupling [meV] | -7.550 |
Anisotropic exchange (out-of-plane) [meV] | -0.037 |
Single-ion anisotropy (out-of-plane) [meV] | 1.287 |
Maximum value of Sz at magnetic sites | 1.500 |
Number of nearest neighbors | 4 |
Energy above convex hull [eV/atom] | 0.392 |
Heat of formation [eV/atom] | 0.199 |