| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | adhoc_material |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.052 |
| Heat of formation [eV/atom] | -0.084 |
| 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 | Te2Fe4Ge |
| Stoichiometry | AB2C4 |
| Number of atoms | 7 |
| Unit cell area [Å2] | 13.696 |
| Thickness [Å] | 6.402 |
| GeTe2Fe4 (1GeTe2Fe4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.08 |
| Energy above convex hull [eV/atom] | 0.05 |
| 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 | 113.42 | 40.54 | 0.28 |
| yy | 41.52 | 112.49 | 0.31 |
| xy | 0.00 | 0.00 | 68.14 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 68.14 N/m |
| Eigenvalue 1 | 71.92 N/m |
| Eigenvalue 2 | 153.98 N/m |
| Total magnetic moment [μB] | 8.418 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 4.795 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 4.788 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Fe | 1.764 | 0.061 |
| 1 | Fe | 1.759 | 0.061 |
| 2 | Fe | 2.575 | 0.112 |
| 3 | Fe | 2.576 | 0.112 |
| 4 | Ge | -0.041 | 0.008 |
| 5 | Te | -0.073 | -0.017 |
| 6 | Te | -0.072 | -0.017 |
| 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) | -4.448 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Fe | -0.01 |
| 1 | Fe | -0.00 |
| 2 | Fe | 0.37 |
| 3 | Fe | 0.36 |
| 4 | Ge | -0.13 |
| 5 | Te | -0.30 |
| 6 | Te | -0.30 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 106.879 |
| Interband polarizability (y) [Å] | 107.122 |
| Interband polarizability (z) [Å] | 1.041 |
| Plasma frequency (x) [eV Å0.5] | 6.750 |
| Plasma frequency (y) [eV Å0.5] | 6.775 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1GeTe2Fe4-1 |
| Number of atoms | 7 |
| Number of species | 3 |
| Formula | Te2Fe4Ge |
| Reduced formula | Te2Fe4Ge |
| Stoichiometry | AB2C4 |
| Unit cell area [Å2] | 13.696 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Fe4GeTe2 |
| Old uid | GeTe2Fe4-483010492a43 |
| 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] | 6.402 |
| 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] | 6.153 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.448 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 106.879 |
| Interband polarizability (y) [Å] | 107.122 |
| Interband polarizability (z) [Å] | 1.041 |
| Plasma frequency (x) [eV Å0.5] | 6.750 |
| Plasma frequency (y) [eV Å0.5] | 6.775 |
| Energy [eV] | -47.678 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 8.418 |
| Spin axis | x |
| Magnetic anisotropy energy, xz [meV/unit cell] | 4.795 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 4.788 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.052 |
| Heat of formation [eV/atom] | -0.084 |
