| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.626 |
| Heat of formation [eV/atom] | -0.081 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Z2=1 |
| Band gap (PBE) [eV] | 0.110 |
| Band gap (HSE06) [eV] | 0.150 |
| Band gap (G₀W₀) [eV] | 0.274 |
| 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] | 11.095 |
| Thickness [Å] | 5.882 |
| Te2Ti2 (2TeTi-5) | |
|---|---|
| Heat of formation [eV/atom] | -0.08 |
| Energy above convex hull [eV/atom] | 0.63 |
| 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 |
| DVB [eV] | xx | yy | xy |
| Γ | 3.35 | 3.40 | 0.06 |
| M | 0.18 | 0.71 | -0.36 |
| K | 0.65 | 0.70 | 0.07 |
| kVBM | -1.65 | -3.81 | 0.08 |
| xx | yy | xy | |
| Band gap [eV] | -0.21 | 1.73 | -0.25 |
| DCB [eV] | xx | yy | xy |
| Γ | -2.69 | -2.70 | 0.04 |
| M | -1.51 | 0.49 | -1.60 |
| K | -2.35 | -2.32 | 0.07 |
| kCBM | -1.86 | -2.08 | -0.17 |
| Cij (N/m) | xx | yy | xy |
| xx | 57.95 | 11.35 | 0.10 |
| yy | 11.42 | 57.81 | 0.06 |
| xy | -0.00 | -0.01 | 47.37 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 46.49 N/m |
| Eigenvalue 1 | 47.37 N/m |
| Eigenvalue 2 | 69.26 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.110 |
| Direct band gap (PBE) | 0.110 |
| Valence band maximum wrt. vacuum (PBE) | -4.653 |
| Conduction band minimum wrt. vacuum (PBE) | -4.543 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.150 |
| Direct band gap (HSE06) | 0.150 |
| Valence band maximum wrt. vacuum (HSE06) | -4.266 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.116 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 0.274 |
| Direct band gap (G₀W₀) | 0.297 |
| Valence band maximum wrt. vacuum (G₀W₀) | -4.553 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.279 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.14 m0 |
| Max eff. mass | 0.22 m0 |
| DOS eff. mass | 0.17 m0 |
| Crystal coordinates | [0.135, 0.135] |
| Warping parameter | -0.005 |
| Barrier height | > 96.6 meV |
| Distance to barrier | > 0.0269 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.14 m0 |
| Max eff. mass | 0.21 m0 |
| DOS eff. mass | 0.17 m0 |
| Crystal coordinates | [0.142, 0.142] |
| Warping parameter | 0.007 |
| Barrier height | > 132.9 meV |
| Distance to barrier | > 0.0269 Å-1 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 0.73 |
| 1 | Te | -0.73 |
| 2 | Te | -0.72 |
| 3 | Ti | 0.72 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 181.976 |
| Interband polarizability (y) [Å] | 186.547 |
| Interband polarizability (z) [Å] | 0.655 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 403.01 |
| Phonons only (y) | 218.62 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 584.99 |
| Total (phonons + electrons) (y) | 405.16 |
| Total (phonons + electrons) (z) | 0.65 |
| Element | Relations |
|---|---|
| xxy | xxy=xyx |
| xxz | xxz=xzx |
| yxx | |
| yyy | |
| yyz | yyz=yzy |
| yzz | |
| Others | 0=xxx=xyy=xyz=xzy=xzz=yxy=yxz=yyx=yzx=zxy=zxz=zyx= zzx |
| zxx | |
| zyy | |
| zyz | zyz=zzy |
| zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 11.9 | 2 |
| Mode 2 | 0.1 | 3 |
| Mode 3 | 87.5 | 1 |
| Mode 4 | 169.2 | 2 |
| Mode 5 | 185.6 | 2 |
| Mode 6 | 262.1 | 1 |
| Mode 7 | 302.1 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2TeTi-5 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Ti2 |
| Reduced formula | TeTi |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.095 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/TeTi/Te2Ti2-ecf4b958e9a1 |
| Old uid | Te2Ti2-ecf4b958e9a1 |
| 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] | 5.882 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.110 |
| Direct band gap (PBE) [eV] | 0.110 |
| gap_dir_nosoc | 0.061 |
| Vacuum level [eV] | 4.936 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.598 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.653 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.543 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.150 |
| Miscellaneous details | |
|---|---|
| Direct band gap (HSE06) [eV] | 0.150 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.185 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.266 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.116 |
| Band gap (G₀W₀) [eV] | 0.274 |
| Direct band gap (G₀W₀) [eV] | 0.297 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -4.416 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -4.553 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.279 |
| Interband polarizability (x) [Å] | 181.976 |
| Interband polarizability (y) [Å] | 186.547 |
| Interband polarizability (z) [Å] | 0.655 |
| Static polarizability (phonons) (x) [Å] | 403.015 |
| Static polarizability (phonons + electrons) (x) [Å] | 584.991 |
| Static polarizability (phonons) (y) [Å] | 218.617 |
| Static polarizability (phonons + electrons) (y) [Å] | 405.164 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.655 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -20.115 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Topology | Z2=1 |
| Energy above convex hull [eV/atom] | 0.626 |
| Heat of formation [eV/atom] | -0.081 |
