| 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 | |
|---|---|
| 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 | |
|---|---|
| Formula | Te2Fe |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 11.362 |
| Thickness [Å] | 3.062 |
| FeTe2 (1FeTe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.05 |
| Energy above convex hull [eV/atom] | 0.15 |
| 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] | -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 | |
|---|---|
| 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 | |
|---|---|
| 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 | |
|---|---|
| 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 |
