| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.262 |
| Heat of formation [eV/atom] | -0.445 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| 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 | |
|---|---|
| Formula | Te2Ti2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 15.352 |
| Thickness [Å] | 4.119 |
| Te2Ti2 (2TeTi-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.44 |
| Energy above convex hull [eV/atom] | 0.26 |
| Monolayers from C2DB | |
|---|---|
| Te12Ti7 (1Ti7Te12-1) | -0.72 eV/atom |
| Te2Ti (1TiTe2-1) | -0.69 eV/atom |
| Te12Ti8 (4Ti2Te3-1) | -0.69 eV/atom |
| Te3Ti2 (1Ti2Te3-1) | -0.67 eV/atom |
| Te12Ti9 (3Ti3Te4-1) | -0.65 eV/atom |
| Te2Ti (1TiTe2-2) | -0.59 eV/atom |
| Te6Ti2 (2TiTe3-1) | -0.49 eV/atom |
| Te2Ti2 (2TeTi-1) | -0.45 eV/atom |
| Te2Ti2, (2TeTi-2) | -0.44 eV/atom |
| Te2Ti2 (2TeTi-3) | -0.43 eV/atom |
| Te2Ti (1TiTe2-3) | -0.36 eV/atom |
| Te2Ti2 (2TeTi-4) | -0.10 eV/atom |
| Te2Ti2 (2TeTi-5) | -0.08 eV/atom |
| Te2 (2Te-1) | 0.16 eV/atom |
| Te2 (2Te-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 33.01 | 27.76 | -0.01 |
| yy | 29.05 | 33.45 | -0.01 |
| xy | -0.01 | -0.01 | 4.73 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 4.73 N/m |
| Eigenvalue 1 | 4.84 N/m |
| Eigenvalue 2 | 61.63 N/m |
| Total magnetic moment [μB] | 2.115 |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.065 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.065 |
| Heisenberg model | |
|---|---|
| Nearest neighbor exchange coupling [meV] | 73.315 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Anisotropic exchange (out-of-plane) [meV] | -0.003 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
|---|---|---|---|
| 0 | Te | -0.036 | -0.005 |
| 1 | Te | -0.036 | -0.005 |
| 2 | Ti | 0.840 | -0.022 |
| 3 | Ti | 0.840 | -0.022 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -4.094 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Te | -0.99 |
| 1 | Te | -0.99 |
| 2 | Ti | 1.00 |
| 3 | Ti | 0.99 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 29.600 |
| Interband polarizability (y) [Å] | 28.759 |
| Interband polarizability (z) [Å] | 0.495 |
| Plasma frequency (x) [eV Å0.5] | 4.158 |
| Plasma frequency (y) [eV Å0.5] | 4.247 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2TeTi-2 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Ti2 |
| Reduced formula | TeTi |
| Stoichiometry | AB |
| Unit cell area [Å2] | 15.352 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/TeTi/Te2Ti2-b3dbe81af5e4 |
| Old uid | Te2Ti2-b3dbe81af5e4 |
| 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] | 4.119 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.916 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.094 |
| Miscellaneous details | |
|---|---|
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Interband polarizability (x) [Å] | 29.600 |
| Interband polarizability (y) [Å] | 28.759 |
| Interband polarizability (z) [Å] | 0.495 |
| Plasma frequency (x) [eV Å0.5] | 4.158 |
| Plasma frequency (y) [eV Å0.5] | 4.247 |
| Energy [eV] | -21.568 |
| Magnetic | Yes |
| Total magnetic moment [μB] | 2.115 |
| Spin axis | y |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.065 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.065 |
| Nearest neighbor exchange coupling [meV] | 73.315 |
| Anisotropic exchange (out-of-plane) [meV] | -0.003 |
| Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
| Maximum value of Sz at magnetic sites | 0.500 |
| Number of nearest neighbors | 3 |
| Half-metal gap (PBE) [eV] | 0.000 |
| Direct Half-metal gap (PBE) [eV] | 0.000 |
| Energy above convex hull [eV/atom] | 0.262 |
| Heat of formation [eV/atom] | -0.445 |
