| Structure info | |
|---|---|
| Layer group | pmmn |
| Layer group number | 46 |
| Structure origin | adhoc_material |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.090 |
| Heat of formation [eV/atom] | -0.004 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 1.065 |
| Band gap (HSE06) [eV] | 1.483 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 46 |
| Layer group | pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Space group (bulk in AA-stacking) | Pmmn |
| Point group | mmm |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Te2Ge2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 24.021 |
| Thickness [Å] | 2.391 |
| Ge2Te2 (2GeTe-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.00 |
| Energy above convex hull [eV/atom] | 0.09 |
| Monolayers from C2DB | |
|---|---|
| Te2Ge2 (2GeTe-1) | -0.04 eV/atom |
| TeGe (1GeTe-1) | -0.01 eV/atom |
| Te2Ge2, (2GeTe-2) | -0.00 eV/atom |
| Te2Ge (1GeTe2-1) | 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 |
| Te4Ge2 (2GeTe2-2) | 0.27 eV/atom |
| Te2 (2Te-2) | 0.29 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 |
| DVB [eV] | xx | yy | xy |
| Γ | -0.70 | -5.37 | -0.00 |
| X | -2.12 | -4.95 | -0.00 |
| S | -1.03 | -0.80 | -0.49 |
| Y | 0.63 | 0.41 | -0.00 |
| kVBM | -9.82 | 0.27 | 1.64 |
| xx | yy | xy | |
| Band gap [eV] | 3.25 | -1.78 | -7.42 |
| DCB [eV] | xx | yy | xy |
| Γ | -0.08 | -7.95 | -0.00 |
| X | 0.43 | -8.70 | -0.00 |
| S | 0.22 | 2.34 | -0.33 |
| Y | -1.32 | 2.58 | -0.00 |
| kCBM | -6.57 | -1.51 | -5.79 |
| Cij (N/m) | xx | yy | xy |
| xx | 44.57 | 3.62 | 0.00 |
| yy | 3.16 | 32.37 | 0.00 |
| xy | 0.00 | 0.00 | 11.69 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 11.69 N/m |
| Eigenvalue 1 | 31.50 N/m |
| Eigenvalue 2 | 45.45 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 1.065 |
| Direct band gap (PBE) | 1.152 |
| Valence band maximum wrt. vacuum (PBE) | -4.611 |
| Conduction band minimum wrt. vacuum (PBE) | -3.547 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.483 |
| Direct band gap (HSE06) | 1.520 |
| Valence band maximum wrt. vacuum (HSE06) | -4.863 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.380 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.05 m0 |
| Max eff. mass | 2.21 m0 |
| DOS eff. mass | 0.35 m0 |
| Crystal coordinates | [-0.373, -0.200] |
| Warping parameter | -0.000 |
| Barrier height | > 14.7 meV |
| Distance to barrier | > 0.016 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.05 m0 |
| Max eff. mass | 0.81 m0 |
| DOS eff. mass | 0.20 m0 |
| Crystal coordinates | [-0.496, -0.500] |
| Warping parameter | 0.000 |
| Barrier height | > 12.2 meV |
| Distance to barrier | > 0.0169 Å-1 |
| ZGeij | ux | uy | uz |
| Px | 6.76 | 0.00 | 0.31 |
| Py | 0.00 | 2.24 | 0.00 |
| Pz | 0.01 | -0.00 | 0.09 |
| ZTeij | ux | uy | uz |
| Px | -6.77 | 0.00 | 0.12 |
| Py | 0.00 | -2.24 | -0.00 |
| Pz | -0.00 | -0.00 | -0.09 |
| ZGeij | ux | uy | uz |
| Px | 6.76 | -0.00 | -0.31 |
| Py | -0.00 | 2.24 | 0.00 |
| Pz | -0.01 | -0.00 | 0.09 |
| ZTeij | ux | uy | uz |
| Px | -6.77 | 0.00 | -0.12 |
| Py | -0.00 | -2.24 | -0.00 |
| Pz | 0.00 | -0.00 | -0.09 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ge | 0.38 |
| 1 | Ge | 0.38 |
| 2 | Te | -0.38 |
| 3 | Te | -0.38 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 18.580 |
| Interband polarizability (y) [Å] | 4.604 |
| Interband polarizability (z) [Å] | 0.349 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 538.71 |
| Phonons only (y) | 1.42 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 557.29 |
| Total (phonons + electrons) (y) | 6.03 |
| Total (phonons + electrons) (z) | 0.35 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2GeTe-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Ge2 |
| Reduced formula | TeGe |
| Stoichiometry | AB |
| Unit cell area [Å2] | 24.021 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/adhoc_materials/Ge2Te2 |
| Old uid | Ge2Te2-c7bb6cd479a9 |
| Space group (bulk in AA-stacking) | Pmmn |
| Space group number (bulk in AA-stacking) | 59 |
| Point group | mmm |
| Inversion symmetry | Yes |
| Layer group number | 46 |
| Layer group | pmmn |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 2.391 |
| Structure origin | adhoc_material |
| Band gap (PBE) [eV] | 1.065 |
| Direct band gap (PBE) [eV] | 1.152 |
| gap_dir_nosoc | 1.170 |
| Vacuum level [eV] | 2.668 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.079 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.611 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -3.547 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.483 |
| Direct band gap (HSE06) [eV] | 1.520 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.122 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.863 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.380 |
| Interband polarizability (x) [Å] | 18.580 |
| Interband polarizability (y) [Å] | 4.604 |
| Interband polarizability (z) [Å] | 0.349 |
| Static polarizability (phonons) (x) [Å] | 538.713 |
| Static polarizability (phonons + electrons) (x) [Å] | 557.293 |
| Static polarizability (phonons) (y) [Å] | 1.425 |
| Static polarizability (phonons + electrons) (y) [Å] | 6.029 |
| Static polarizability (phonons) (z) [Å] | 0.001 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.351 |
| Energy [eV] | -15.455 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Energy above convex hull [eV/atom] | 0.090 |
| Heat of formation [eV/atom] | -0.004 |
