Structure info | |
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Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.517 |
Heat of formation [eV/atom] | 0.372 |
Dynamically stable | Yes |
Basic properties | |
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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 | |
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Formula | Fe2Te2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 13.774 |
Thickness [Å] | 3.788 |
Fe2Te2 (2FeTe-5) | |
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Heat of formation [eV/atom] | 0.37 |
Energy above convex hull [eV/atom] | 0.52 |
Monolayers from C2DB | |
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Fe2Te4 (2FeTe2-1) | -0.10 eV/atom |
Fe3Te6 (3FeTe2-1) | -0.10 eV/atom |
Fe2Te2 (2FeTe-1) | -0.06 eV/atom |
FeTe2 (1FeTe2-1) | -0.05 eV/atom |
FeTe2 (1FeTe2-2) | -0.03 eV/atom |
Fe2Te2 (2FeTe-2) | -0.01 eV/atom |
Fe2Te2 (2FeTe-3) | 0.02 eV/atom |
Fe2Te6 (2FeTe3-1) | 0.02 eV/atom |
Fe3Te4 (1Fe3Te4-1) | 0.04 eV/atom |
Fe2Te6 (2FeTe3-2) | 0.07 eV/atom |
Te2 (2Te-1) | 0.16 eV/atom |
FeTe2 (1FeTe2-3) | 0.20 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 |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 51.58 | 32.07 | 0.02 |
yy | 32.32 | 51.93 | 0.03 |
xy | 0.00 | -0.01 | 20.03 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 19.56 N/m |
Eigenvalue 1 | 20.03 N/m |
Eigenvalue 2 | 83.95 N/m |
Total magnetic moment [μB] | 1.140 |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.114 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.111 |
Heisenberg model | |
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Nearest neighbor exchange coupling [meV] | 18.114 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.119 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 1 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Fe | 0.589 | 0.063 |
1 | Te | -0.036 | -0.004 |
2 | Te | -0.036 | -0.004 |
3 | Fe | 0.588 | 0.063 |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.676 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Fe | 0.19 |
1 | Te | -0.21 |
2 | Te | -0.21 |
3 | Fe | 0.23 |
Properties | |
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Interband polarizability (x) [Å] | 27.181 |
Interband polarizability (y) [Å] | 27.335 |
Interband polarizability (z) [Å] | 0.653 |
Miscellaneous details | |
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Unique ID | 2FeTe-5 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Fe2Te2 |
Reduced formula | FeTe |
Stoichiometry | AB |
Unit cell area [Å2] | 13.774 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/FeTe/Fe2Te2-18809f787f88 |
Old uid | Fe2Te2-18809f787f88 |
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] | 3.788 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Miscellaneous details | |
---|---|
Vacuum level [eV] | 3.958 |
Fermi level wrt. vacuum (PBE) [eV] | -4.676 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 27.181 |
Interband polarizability (y) [Å] | 27.335 |
Interband polarizability (z) [Å] | 0.653 |
Energy [eV] | -23.003 |
Magnetic | Yes |
Total magnetic moment [μB] | 1.140 |
Spin axis | z |
Magnetic anisotropy energy, xz [meV/unit cell] | -0.114 |
Magnetic anisotropy energy, yz [meV/unit cell] | -0.111 |
Nearest neighbor exchange coupling [meV] | 18.114 |
Anisotropic exchange (out-of-plane) [meV] | -0.119 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 1 |
Energy above convex hull [eV/atom] | 0.517 |
Heat of formation [eV/atom] | 0.372 |