| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | adhoc_material |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.021 |
| Heat of formation [eV/atom] | -0.127 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | Yes |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 78 |
| Layer group | p-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Te2Fe3Ge |
| Stoichiometry | AB2C3 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 14.248 |
| Thickness [Å] | 5.151 |
| GeTe2Fe3 (1GeTe2Fe3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.13 |
| Energy above convex hull [eV/atom] | 0.02 |
| Monolayers from C2DB | |
|---|---|
| Te2Fe3Ge, (1GeTe2Fe3-1) | -0.13 eV/atom |
| Te4Fe2 (2FeTe2-1) | -0.10 eV/atom |
| Te6Fe3 (3FeTe2-1) | -0.10 eV/atom |
| Te2Fe4Ge (1GeTe2Fe4-1) | -0.08 eV/atom |
| Te2Fe5Ge (1GeTe2Fe5-1) | -0.07 eV/atom |
| Te2Fe2 (2FeTe-1) | -0.06 eV/atom |
| Te2Fe (1FeTe2-1) | -0.05 eV/atom |
| Te2Ge2 (2GeTe-1) | -0.04 eV/atom |
| Te2Fe (1FeTe2-2) | -0.03 eV/atom |
| Te2Fe2 (2FeTe-2) | -0.01 eV/atom |
| TeGe (1GeTe-1) | -0.01 eV/atom |
| Te2Ge2 (2GeTe-2) | -0.00 eV/atom |
| Te2Fe2 (2FeTe-3) | 0.02 eV/atom |
| Te6Fe2 (2FeTe3-1) | 0.02 eV/atom |
| Te4Fe3 (1Fe3Te4-1) | 0.04 eV/atom |
| Te2Ge (1GeTe2-1) | 0.07 eV/atom |
| Te6Fe2 (2FeTe3-2) | 0.07 eV/atom |
| Te2Ge (1GeTe2-2) | 0.08 eV/atom |
| Te4Ge2 (2GeTe2-1) | 0.14 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2Ge (1GeTe2-3) | 0.20 eV/atom |
| Te2Fe (1FeTe2-3) | 0.20 eV/atom |
| Te4Ge2 (2GeTe2-2) | 0.27 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 |
| Te2Ge2 (2GeTe-3) | 0.38 eV/atom |
| Ge2 (2Ge-1) | 0.48 eV/atom |
| Ge2 (2Ge-2) | 0.49 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 120.15 | 70.24 | -0.02 |
| yy | 70.20 | 120.14 | -0.03 |
| xy | -0.00 | -0.00 | 50.93 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 49.93 N/m |
| Eigenvalue 1 | 50.93 N/m |
| Eigenvalue 2 | 190.36 N/m |
| Total magnetic moment [μB] | 6.284 |
| Magnetic anisotropy energy, xz [meV/unit cell] | -5.591 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -5.567 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Te | -0.041 | -0.046 |
| 1 | Te | -0.041 | -0.046 |
| 2 | Ge | -0.059 | 0.007 |
| 3 | Fe | 2.499 | 0.088 |
| 4 | Fe | 2.498 | 0.088 |
| 5 | Fe | 1.472 | 0.047 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.149 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Te | -0.29 |
| 1 | Te | -0.29 |
| 2 | Ge | -0.05 |
| 3 | Fe | 0.36 |
| 4 | Fe | 0.33 |
| 5 | Fe | -0.06 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 26.054 |
| Interband polarizability (y) [Å] | 26.041 |
| Interband polarizability (z) [Å] | 0.904 |
| Plasma frequency (x) [eV Å0.5] | 6.981 |
| Plasma frequency (y) [eV Å0.5] | 7.004 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1GeTe2Fe3-1 |
| Number of atoms | 6 |
| Number of species | 3 |
| Formula | Te2Fe3Ge |
| Reduced formula | Te2Fe3Ge |
| Stoichiometry | AB2C3 |
| Unit cell area [Å2] | 14.248 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Fe3GeTe2 |
| Old uid | GeTe2Fe3-38cc35ba8ee5 |
| Space group (bulk in AA-stacking) | P-6m2 |
| Space group number (bulk in AA-stacking) | 187 |
| Point group | -6m2 |
| Inversion symmetry | No |
| Layer group number | 78 |
| Layer group | p-6m2 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 5.151 |
| Structure origin | adhoc_material |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 4.867 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.149 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 26.054 |
| Interband polarizability (y) [Å] | 26.041 |
| Interband polarizability (z) [Å] | 0.904 |
| Plasma frequency (x) [eV Å0.5] | 6.981 |
| Plasma frequency (y) [eV Å0.5] | 7.004 |
| Energy [eV] | -38.810 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 6.284 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | -5.591 |
| Magnetic anisotropy energy, yz [meV/unit cell] | -5.567 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.021 |
| Heat of formation [eV/atom] | -0.127 |
