| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.169 |
| Heat of formation [eV/atom] | 0.024 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Te6Fe2 |
| Stoichiometry | AB3 |
| Number of atoms | 8 |
| Unit cell area [Å2] | 22.438 |
| Thickness [Å] | 7.332 |
| Fe2Te6 (2FeTe3-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.02 |
| Energy above convex hull [eV/atom] | 0.17 |
| 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 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.331 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2FeTe3-1 |
| Number of atoms | 8 |
| Number of species | 2 |
| Formula | Te6Fe2 |
| Reduced formula | Te3Fe |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 22.438 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/FeTe3/Fe2Te6-8d2d669b42ba |
| Old uid | Fe2Te6-66473ba2a358 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 7.332 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.836 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.331 |
| Dynamically stable | Unknown |
| Energy [eV] | -37.118 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.169 |
| Heat of formation [eV/atom] | 0.024 |
