| Structure info | |
|---|---|
| Layer group | p31m |
| Layer group number | 70 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.094 |
| Heat of formation [eV/atom] | -0.100 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.083 |
| Band gap (HSE06) [eV] | 0.687 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 70 |
| Layer group | p31m |
| Space group number (bulk in AA-stacking) | 157 |
| Space group (bulk in AA-stacking) | P31m |
| Point group | 3m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Te6Fe3 |
| Stoichiometry | AB2 |
| Number of atoms | 9 |
| Unit cell area [Å2] | 32.435 |
| Thickness [Å] | 3.388 |
| Fe3Te6 (3FeTe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.09 |
| 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 | 80.95 | 17.48 | 0.00 |
| yy | 17.40 | 80.70 | 0.00 |
| xy | -0.00 | -0.00 | 62.51 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 62.51 N/m |
| Eigenvalue 1 | 63.39 N/m |
| Eigenvalue 2 | 98.27 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.13 | 0.13 | -0.00 |
| y | -0.00 | 0.00 | 0.13 |
| z | -0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.13 | 0.13 | -0.00 |
| y | -0.00 | 0.00 | 0.13 |
| z | -0.00 | -0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.083 |
| Direct band gap (PBE) | 0.134 |
| Valence band maximum wrt. vacuum (PBE) | -4.797 |
| Conduction band minimum wrt. vacuum (PBE) | -4.714 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.687 |
| Direct band gap (HSE06) | 0.949 |
| Valence band maximum wrt. vacuum (HSE06) | -5.404 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.717 |
| ZTeij | ux | uy | uz |
| Px | 3.34 | -0.00 | -0.49 |
| Py | -0.00 | 2.41 | 0.00 |
| Pz | -0.01 | -0.00 | 0.08 |
| ZTeij | ux | uy | uz |
| Px | 2.64 | 0.41 | 0.25 |
| Py | 0.41 | 3.10 | 0.42 |
| Pz | 0.01 | 0.01 | 0.08 |
| ZTeij | ux | uy | uz |
| Px | 1.27 | 0.32 | -0.00 |
| Py | -0.32 | 1.27 | 0.00 |
| Pz | -0.00 | 0.00 | 0.07 |
| ZFeij | ux | uy | uz |
| Px | -5.34 | -0.01 | -1.65 |
| Py | 0.00 | -4.04 | -0.00 |
| Pz | -0.05 | -0.00 | -0.17 |
| ZFeij | ux | uy | uz |
| Px | -4.38 | -0.55 | 0.82 |
| Py | -0.55 | -5.02 | 1.43 |
| Pz | 0.03 | 0.04 | -0.17 |
| ZTeij | ux | uy | uz |
| Px | 2.64 | -0.40 | 0.25 |
| Py | -0.41 | 3.10 | -0.42 |
| Pz | 0.01 | -0.01 | 0.08 |
| ZTeij | ux | uy | uz |
| Px | 1.27 | -0.32 | -0.00 |
| Py | 0.32 | 1.27 | -0.00 |
| Pz | -0.00 | 0.00 | 0.07 |
| ZTeij | ux | uy | uz |
| Px | 2.92 | 0.00 | -0.00 |
| Py | 0.00 | 2.92 | 0.00 |
| Pz | 0.00 | 0.00 | 0.12 |
| ZFeij | ux | uy | uz |
| Px | -4.36 | 0.56 | 0.82 |
| Py | 0.55 | -5.02 | -1.43 |
| Pz | 0.03 | -0.04 | -0.17 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Te | -0.08 |
| 1 | Te | -0.08 |
| 2 | Te | -0.08 |
| 3 | Te | -0.12 |
| 4 | Te | -0.12 |
| 5 | Te | -0.11 |
| 6 | Fe | 0.19 |
| 7 | Fe | 0.19 |
| 8 | Fe | 0.19 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 15.179 |
| Interband polarizability (y) [Å] | 15.170 |
| Interband polarizability (z) [Å] | 0.504 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3FeTe2-1 |
| Number of atoms | 9 |
| Number of species | 2 |
| Formula | Te6Fe3 |
| Reduced formula | Te2Fe |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 32.435 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/AB2/FeTe2/Fe3Te6-4fc8802abd85 |
| Old uid | Fe3Te6-e76dabb4e45e |
| Space group (bulk in AA-stacking) | P31m |
| Space group number (bulk in AA-stacking) | 157 |
| Point group | 3m |
| Inversion symmetry | No |
| Layer group number | 70 |
| Layer group | p31m |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.388 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.083 |
| Direct band gap (PBE) [eV] | 0.134 |
| gap_dir_nosoc | 0.197 |
| Vacuum level [eV] | 4.289 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (PBE) [eV] | -4.755 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.797 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.714 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.687 |
| Direct band gap (HSE06) [eV] | 0.949 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.061 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.404 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.717 |
| Interband polarizability (x) [Å] | 15.179 |
| Interband polarizability (y) [Å] | 15.170 |
| Interband polarizability (z) [Å] | 0.504 |
| Energy [eV] | -47.249 |
| 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] | 0.094 |
| Heat of formation [eV/atom] | -0.100 |
