Structure info | |
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Layer group | p-6m2 |
Layer group number | 78 |
Structure origin | adhoc_material |
Stability | |
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Energy above convex hull [eV/atom] | 0.021 |
Heat of formation [eV/atom] | -0.127 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
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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 | |
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Formula | Te2Fe3Ge |
Stoichiometry | AB2C3 |
Number of atoms | 6 |
Unit cell area [Å2] | 14.248 |
Thickness [Å] | 5.151 |
GeTe2Fe3 (1GeTe2Fe3-1) | |
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Heat of formation [eV/atom] | -0.13 |
Energy above convex hull [eV/atom] | 0.02 |
Monolayers from C2DB | |
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GeTe2Fe3, (1GeTe2Fe3-1) | -0.13 eV/atom |
Fe2Te4 (2FeTe2-1) | -0.10 eV/atom |
Fe3Te6 (3FeTe2-1) | -0.10 eV/atom |
GeTe2Fe4 (1GeTe2Fe4-1) | -0.08 eV/atom |
GeTe2Fe5 (1GeTe2Fe5-1) | -0.07 eV/atom |
Fe2Te2 (2FeTe-1) | -0.06 eV/atom |
FeTe2 (1FeTe2-1) | -0.05 eV/atom |
Ge2Te2 (2GeTe-1) | -0.04 eV/atom |
FeTe2 (1FeTe2-2) | -0.03 eV/atom |
Fe2Te2 (2FeTe-2) | -0.01 eV/atom |
GeTe (1GeTe-1) | -0.01 eV/atom |
Ge2Te2 (2GeTe-2) | -0.00 eV/atom |
Fe2Te2 (2FeTe-3) | 0.02 eV/atom |
Fe2Te6 (2FeTe3-1) | 0.02 eV/atom |
Fe3Te4 (1Fe3Te4-1) | 0.04 eV/atom |
GeTe2 (1GeTe2-1) | 0.07 eV/atom |
Fe2Te6 (2FeTe3-2) | 0.07 eV/atom |
GeTe2 (1GeTe2-2) | 0.08 eV/atom |
Ge2Te4 (2GeTe2-1) | 0.14 eV/atom |
Te2 (2Te-1) | 0.16 eV/atom |
GeTe2 (1GeTe2-3) | 0.20 eV/atom |
FeTe2 (1FeTe2-3) | 0.20 eV/atom |
Ge2Te4 (2GeTe2-2) | 0.27 eV/atom |
Fe2Te4 (2FeTe2-2) | 0.27 eV/atom |
Te2 (2Te-2) | 0.29 eV/atom |
Fe2Te2 (2FeTe-4) | 0.37 eV/atom |
Fe2Te2 (2FeTe-5) | 0.37 eV/atom |
Ge2Te2 (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] | |
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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 | |
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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 | |
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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 | |
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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 |