| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.128 |
| Heat of formation [eV/atom] | 0.065 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Band gap (HSE06) [eV] | 0.500 |
| Symmetries | |
|---|---|
| 2D Bravais type | Square (tp) |
| Layer group number | 59 |
| Layer group | p-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Space group (bulk in AA-stacking) | P-4m2 |
| Point group | -42m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Te2Ge |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 16.372 |
| Thickness [Å] | 3.356 |
| GeTe2 (1GeTe2-1) | |
|---|---|
| Heat of formation [eV/atom] | 0.07 |
| Energy above convex hull [eV/atom] | 0.13 |
| 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] | -0.20 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.67 | 8.94 | -0.00 |
| yy | 8.94 | 33.67 | -0.00 |
| xy | 0.00 | 0.00 | -9.95 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | -9.95 N/m |
| Eigenvalue 1 | 24.73 N/m |
| Eigenvalue 2 | 42.62 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.275 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.500 |
| Direct band gap (HSE06) | 0.629 |
| Valence band maximum wrt. vacuum (HSE06) | -4.679 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.180 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ge | 0.43 |
| 1 | Te | -0.22 |
| 2 | Te | -0.22 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.760 |
| Interband polarizability (y) [Å] | 4.753 |
| Interband polarizability (z) [Å] | 0.429 |
| Plasma frequency (x) [eV Å0.5] | 1.764 |
| Plasma frequency (y) [eV Å0.5] | 1.765 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1GeTe2-1 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | Te2Ge |
| Reduced formula | Te2Ge |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 16.372 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/GeTe2/GeTe2-6b0f6091ec2e |
| Old uid | GeTe2-6b0f6091ec2e |
| Space group (bulk in AA-stacking) | P-4m2 |
| Space group number (bulk in AA-stacking) | 115 |
| Point group | -42m |
| Inversion symmetry | No |
| Layer group number | 59 |
| Layer group | p-4m2 |
| 2D Bravais type | Square (tp) |
| Thickness [Å] | 3.356 |
| 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] | 2.963 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.275 |
| minhessianeig | -0.198 |
| Dynamically stable | No |
| Band gap (HSE06) [eV] | 0.500 |
| Direct band gap (HSE06) [eV] | 0.629 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.382 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.679 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.180 |
| Interband polarizability (x) [Å] | 4.760 |
| Interband polarizability (y) [Å] | 4.753 |
| Interband polarizability (z) [Å] | 0.429 |
| Plasma frequency (x) [eV Å0.5] | 1.764 |
| Plasma frequency (y) [eV Å0.5] | 1.765 |
| Energy [eV] | -10.729 |
| Magnetic | No |
| 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] | 0.128 |
| Heat of formation [eV/atom] | 0.065 |
