| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | Wang23 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.396 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.912 |
| Band gap (HSE06) [eV] | 1.625 |
| Symmetries | |
|---|---|
| 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 | |
|---|---|
| Formula | Y2Te3 |
| Stoichiometry | A2B3 |
| Number of atoms | 5 |
| Unit cell area [Å2] | 16.670 |
| Thickness [Å] | 7.187 |
| Y2Te3 (1Y2Te3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.40 |
| Energy above convex hull [eV/atom] | 0.00 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 55.62 | 16.07 | 0.05 |
| yy | 16.37 | 55.90 | 0.13 |
| xy | -0.05 | 0.00 | 39.92 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 39.54 N/m |
| Eigenvalue 1 | 39.93 N/m |
| Eigenvalue 2 | 71.98 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.04 | -0.04 | 0.23 |
| y | 0.18 | -0.17 | -0.05 |
| z | -0.00 | -0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | -0.02 | 0.02 | -0.12 |
| y | -0.12 | 0.12 | 0.02 |
| z | -0.00 | 0.00 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.912 |
| Direct band gap (PBE) | 1.346 |
| Valence band maximum wrt. vacuum (PBE) | -5.458 |
| Conduction band minimum wrt. vacuum (PBE) | -4.545 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.625 |
| Direct band gap (HSE06) | 2.166 |
| Valence band maximum wrt. vacuum (HSE06) | -5.841 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.215 |
| ZYij | ux | uy | uz |
| Px | 4.13 | -0.00 | -0.00 |
| Py | -0.00 | 4.13 | -0.00 |
| Pz | 0.00 | 0.00 | 0.46 |
| ZTeij | ux | uy | uz |
| Px | -2.69 | 0.00 | 0.00 |
| Py | 0.00 | -2.70 | 0.00 |
| Pz | -0.00 | -0.00 | -0.26 |
| ZTeij | ux | uy | uz |
| Px | -2.87 | -0.00 | -0.00 |
| Py | -0.00 | -2.87 | 0.00 |
| Pz | -0.00 | -0.00 | -0.41 |
| ZYij | ux | uy | uz |
| Px | 4.13 | -0.00 | 0.00 |
| Py | -0.00 | 4.13 | 0.00 |
| Pz | -0.00 | -0.00 | 0.46 |
| ZTeij | ux | uy | uz |
| Px | -2.69 | 0.00 | -0.00 |
| Py | 0.00 | -2.70 | -0.00 |
| Pz | 0.00 | 0.00 | -0.26 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Y | 1.73 |
| 1 | Y | 1.73 |
| 2 | Te | -1.07 |
| 3 | Te | -1.07 |
| 4 | Te | -1.32 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 6.454 |
| Interband polarizability (y) [Å] | 6.464 |
| Interband polarizability (z) [Å] | 0.687 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 7.79 |
| Phonons only (y) | 7.79 |
| Phonons only (z) | 0.05 |
| Total (phonons + electrons) (x) | 14.24 |
| Total (phonons + electrons) (y) | 14.25 |
| Total (phonons + electrons) (z) | 0.74 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Y2Te3-1 |
| Number of atoms | 5 |
| Number of species | 2 |
| Formula | Y2Te3 |
| Reduced formula | Y2Te3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 16.670 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_Wang23/A2B3/Y2Te3/Y2Te3-1d70374a01f1 |
| Old uid | Y2Te3-92322be98b10 |
| 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] | 7.187 |
| Structure origin | Wang23 |
| Band gap (PBE) [eV] | 0.912 |
| Direct band gap (PBE) [eV] | 1.346 |
| gap_dir_nosoc | 1.673 |
| Vacuum level [eV] | 4.923 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.001 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.458 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.545 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.625 |
| Direct band gap (HSE06) [eV] | 2.166 |
| Fermi level wrt. vacuum (HSE) [eV] | -5.028 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.841 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.215 |
| Interband polarizability (x) [Å] | 6.454 |
| Interband polarizability (y) [Å] | 6.464 |
| Interband polarizability (z) [Å] | 0.687 |
| Static polarizability (phonons) (x) [Å] | 7.788 |
| Static polarizability (phonons + electrons) (x) [Å] | 14.242 |
| Static polarizability (phonons) (y) [Å] | 7.786 |
| Static polarizability (phonons + electrons) (y) [Å] | 14.250 |
| Static polarizability (phonons) (z) [Å] | 0.050 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.736 |
| Energy [eV] | -25.976 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.396 |
