| 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 | |
|---|---|
| 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 |
