| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.517 |
| Heat of formation [eV/atom] | 0.372 |
| Dynamically stable | Yes |
| 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 | Te2Fe2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 13.774 |
| Thickness [Å] | 3.788 |
| Fe2Te2 (2FeTe-5) | |
|---|---|
| Heat of formation [eV/atom] | 0.37 |
| Energy above convex hull [eV/atom] | 0.52 |
| 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] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 51.58 | 32.07 | 0.02 |
| yy | 32.32 | 51.93 | 0.03 |
| xy | 0.00 | -0.01 | 20.03 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 19.56 N/m |
| Eigenvalue 1 | 20.03 N/m |
| Eigenvalue 2 | 83.95 N/m |
| Total magnetic moment [μB] | 1.140 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.114 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.111 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 18.114 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.119 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 1 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Fe | 0.589 | 0.063 |
| 1 | Te | -0.036 | -0.004 |
| 2 | Te | -0.036 | -0.004 |
| 3 | Fe | 0.588 | 0.063 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.676 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Fe | 0.19 |
| 1 | Te | -0.21 |
| 2 | Te | -0.21 |
| 3 | Fe | 0.23 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 27.181 |
| Interband polarizability (y) [Å] | 27.335 |
| Interband polarizability (z) [Å] | 0.653 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2FeTe-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Fe2 |
| Reduced formula | TeFe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 13.774 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/FeTe/Fe2Te2-18809f787f88 |
| Old uid | Fe2Te2-18809f787f88 |
| 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] | 3.788 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Miscellaneous details | |
|---|---|
| Vacuum level [eV] | 3.958 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.676 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 27.181 |
| Interband polarizability (y) [Å] | 27.335 |
| Interband polarizability (z) [Å] | 0.653 |
| Energy [eV] | -23.003 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 1.140 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -0.114 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -0.111 |
| Nearest neighbor exchange coupling [meV] | 18.114 |
| Anisotropic exchange (out-of-plane) [meV] | -0.119 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 1 |
| Energy above convex hull [eV/atom] | 0.517 |
| Heat of formation [eV/atom] | 0.372 |
