| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.092 |
| Heat of formation [eV/atom] | -0.101 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.282 |
| Band gap (HSE06) [eV] | 0.581 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Te4Fe2 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 21.664 |
| Thickness [Å] | 3.482 |
| Fe2Te4 (2FeTe2-1) | |
|---|---|
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.03 | -5.75 | -0.00 |
| X | -4.92 | -1.53 | -0.00 |
| S | -4.62 | -1.81 | -0.00 |
| Y | -6.90 | -0.94 | 0.00 |
| kVBM | -6.90 | -0.94 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | 5.41 | -0.55 | -0.00 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.61 | -1.48 | 0.00 |
| X | -1.12 | -1.45 | 0.00 |
| S | -1.77 | -5.72 | 0.00 |
| Y | -2.39 | -2.19 | 0.00 |
| kCBM | -1.48 | -1.49 | 0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 83.63 | 17.43 | 0.00 |
| yy | 18.66 | 77.81 | 0.00 |
| xy | 0.00 | 0.00 | 59.58 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 59.58 N/m |
| Eigenvalue 1 | 62.45 N/m |
| Eigenvalue 2 | 98.99 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.282 |
| Direct band gap (PBE) | 0.463 |
| Valence band maximum wrt. vacuum (PBE) | -4.538 |
| Conduction band minimum wrt. vacuum (PBE) | -4.256 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.581 |
| Direct band gap (HSE06) | 0.751 |
| Valence band maximum wrt. vacuum (HSE06) | -4.891 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.309 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.99 m0 |
| Max eff. mass | 1.01 m0 |
| DOS eff. mass | 1.00 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | -0.000 |
| Barrier height | > 60.4 meV |
| Distance to barrier | > 0.0228 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 1.17 m0 |
| Max eff. mass | 1.50 m0 |
| DOS eff. mass | 1.32 m0 |
| Crystal coordinates | [0.418, 0.000] |
| Warping parameter | 0.002 |
| Barrier height | > 34.9 meV |
| Distance to barrier | > 0.0228 Å-1 |
| ZFeij | ux | uy | uz |
| Px | -4.67 | 0.00 | 0.00 |
| Py | 0.00 | -5.34 | 0.77 |
| Pz | 0.00 | 0.05 | -0.19 |
| ZTeij | ux | uy | uz |
| Px | 2.10 | -0.00 | 0.00 |
| Py | -0.00 | 1.39 | 0.28 |
| Pz | -0.00 | -0.03 | 0.11 |
| ZTeij | ux | uy | uz |
| Px | 2.57 | -0.00 | -0.00 |
| Py | -0.00 | 3.96 | -1.05 |
| Pz | -0.00 | -0.02 | 0.08 |
| ZTeij | ux | uy | uz |
| Px | 2.10 | -0.00 | 0.00 |
| Py | 0.00 | 1.39 | 0.28 |
| Pz | -0.00 | -0.03 | 0.11 |
| ZFeij | ux | uy | uz |
| Px | -4.67 | 0.00 | -0.00 |
| Py | 0.00 | -5.34 | 0.77 |
| Pz | 0.00 | 0.05 | -0.19 |
| ZTeij | ux | uy | uz |
| Px | 2.57 | -0.00 | 0.00 |
| Py | 0.00 | 3.96 | -1.05 |
| Pz | -0.00 | -0.02 | 0.08 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Fe | 0.20 |
| 1 | Te | -0.14 |
| 2 | Te | -0.14 |
| 3 | Fe | 0.20 |
| 4 | Te | -0.05 |
| 5 | Te | -0.05 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 13.609 |
| Interband polarizability (y) [Å] | 13.907 |
| Interband polarizability (z) [Å] | 0.502 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 3.56 |
| Phonons only (y) | 5.53 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 17.17 |
| Total (phonons + electrons) (y) | 19.43 |
| Total (phonons + electrons) (z) | 0.51 |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 0.1 | 3 |
| Mode 2 | 84.7 | 2 |
| Mode 3 | 114.1 | 2 |
| Mode 4 | 118.3 | 1 |
| Mode 5 | 124. | 1 |
| Mode 6 | 145.2 | 2 |
| Mode 7 | 167.9 | 1 |
| Mode 8 | 229.5 | 2 |
| Mode 9 | 245.8 | 1 |
| Mode 10 | 266.6 | 1 |
| Mode 11 | 300.3 | 1 |
| Mode 12 | 326.2 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2FeTe2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Te4Fe2 |
| Reduced formula | Te2Fe |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 21.664 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/FeTe2/Fe2Te4-0ff691c9a0cf |
| Old uid | Fe2Te4-0ff691c9a0cf |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.482 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.282 |
| Direct band gap (PBE) [eV] | 0.463 |
| gap_dir_nosoc | 0.600 |
| Vacuum level [eV] | 4.358 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.397 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.538 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.256 |
| minhessianeig | -0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.581 |
| Direct band gap (HSE06) [eV] | 0.751 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.670 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.891 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.309 |
| Interband polarizability (x) [Å] | 13.609 |
| Interband polarizability (y) [Å] | 13.907 |
| Interband polarizability (z) [Å] | 0.502 |
| Static polarizability (phonons) (x) [Å] | 3.561 |
| Static polarizability (phonons + electrons) (x) [Å] | 17.170 |
| Static polarizability (phonons) (y) [Å] | 5.526 |
| Static polarizability (phonons + electrons) (y) [Å] | 19.433 |
| Static polarizability (phonons) (z) [Å] | 0.003 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.505 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -31.512 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.092 |
| Heat of formation [eV/atom] | -0.101 |
