| Structure info | |
|---|---|
| Layer group | p-6m2 |
| Layer group number | 78 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.610 |
| Heat of formation [eV/atom] | -0.097 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.217 |
| Band gap (HSE06) [eV] | 0.440 |
| Band gap (G₀W₀) [eV] | 0.411 |
| 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 | Te2Ti2 |
| Stoichiometry | AB |
| Number of atoms | 4 |
| Unit cell area [Å2] | 11.275 |
| Thickness [Å] | 5.809 |
| Te2Ti2 (2TeTi-4) | |
|---|---|
| Heat of formation [eV/atom] | -0.10 |
| Energy above convex hull [eV/atom] | 0.61 |
| 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 | 1.62 | 1.62 | 0.00 |
| M | 0.45 | 1.24 | -0.66 |
| K | 1.49 | 1.46 | 0.00 |
| kVBM | 1.62 | 1.62 | 0.00 |
| xx | yy | xy | |
| Band gap [eV] | -4.04 | -3.29 | 0.70 |
| DCB [eV] | xx | yy | xy |
| Γ | -1.51 | -1.52 | 0.00 |
| M | -0.70 | 1.14 | -1.55 |
| K | -1.74 | -1.75 | 0.01 |
| kCBM | -2.42 | -1.67 | 0.70 |
| Cij (N/m) | xx | yy | xy |
| xx | 52.14 | 10.45 | -0.00 |
| yy | 10.25 | 52.23 | -0.00 |
| xy | 0.00 | 0.00 | 43.49 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 41.83 N/m |
| Eigenvalue 1 | 43.49 N/m |
| Eigenvalue 2 | 62.53 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.70 |
| y | -0.73 | 0.72 | -0.00 |
| z | 0.00 | 0.00 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.49 |
| y | -0.49 | 0.49 | -0.00 |
| z | 0.00 | -0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.217 |
| Direct band gap (PBE) | 0.383 |
| Valence band maximum wrt. vacuum (PBE) | -4.719 |
| Conduction band minimum wrt. vacuum (PBE) | -4.502 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.440 |
| Direct band gap (HSE06) | 0.491 |
| Valence band maximum wrt. vacuum (HSE06) | -4.469 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.029 |
| Key values [eV] | |
|---|---|
| Band gap (G₀W₀) | 0.411 |
| Direct band gap (G₀W₀) | 0.464 |
| Valence band maximum wrt. vacuum (G₀W₀) | -4.634 |
| Conduction band minimum wrt. vacuum (G₀W₀) | -4.223 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 16.32 m0 |
| Max eff. mass | 17.24 m0 |
| DOS eff. mass | 16.75 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.017 |
| Barrier height | > 6.6 meV |
| Distance to barrier | > 0.02 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.34 m0 |
| Max eff. mass | 0.90 m0 |
| DOS eff. mass | 0.56 m0 |
| Crystal coordinates | [0.154, 0.154] |
| Warping parameter | 0.001 |
| Barrier height | > 45.4 meV |
| Distance to barrier | > 0.02 Å-1 |
| ZTiij | ux | uy | uz |
| Px | -1.31 | 0.00 | -0.01 |
| Py | -0.00 | -1.31 | 0.01 |
| Pz | 0.00 | -0.00 | -0.00 |
| ZTeij | ux | uy | uz |
| Px | 1.31 | 0.00 | 0.01 |
| Py | -0.00 | 1.31 | -0.01 |
| Pz | -0.00 | -0.00 | 0.00 |
| ZTiij | ux | uy | uz |
| Px | -1.31 | 0.00 | 0.01 |
| Py | -0.00 | -1.31 | -0.01 |
| Pz | 0.00 | -0.00 | -0.00 |
| ZTeij | ux | uy | uz |
| Px | 1.31 | 0.00 | -0.01 |
| Py | -0.00 | 1.31 | 0.01 |
| Pz | -0.00 | 0.00 | 0.00 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 0.76 |
| 1 | Ti | 0.71 |
| 2 | Te | -0.74 |
| 3 | Te | -0.74 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 33.801 |
| Interband polarizability (y) [Å] | 33.801 |
| Interband polarizability (z) [Å] | 0.634 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 1.26 |
| Phonons only (y) | 1.26 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 35.07 |
| Total (phonons + electrons) (y) | 35.07 |
| Total (phonons + electrons) (z) | 0.63 |
| Exciton binding energy (BSE) [eV] | 0.35 |
| Element | Relations |
|---|---|
| yyy | yyy=-xxy=-yxx=-xyx |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Element | Relations |
|---|---|
| yyy | yyy=-xyx=-yxx=-xxy |
| Others | 0=xxx=xxz=xyy=xyz=xzx=xzy=xzz=yxy=yxz=yyx=yyz=yzx= yzy=yzz=zxx=zxy=zxz=zyx=zyy=zyz=zzx=zzy=zzz |
| Mode | Frequency (1/cm) | Degeneracy |
|---|---|---|
| Mode 1 | 10.8 | 2 |
| Mode 2 | 0.1 | 3 |
| Mode 3 | 85.9 | 1 |
| Mode 4 | 168.3 | 2 |
| Mode 5 | 198.5 | 2 |
| Mode 6 | 266.2 | 1 |
| Mode 7 | 313.3 | 1 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2TeTi-4 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Ti2 |
| Reduced formula | TeTi |
| Stoichiometry | AB |
| Unit cell area [Å2] | 11.275 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/TeTi/Te2Ti2-b43c14735d8e |
| Old uid | Te2Ti2-b43c14735d8e |
| 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] | 5.809 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.217 |
| Direct band gap (PBE) [eV] | 0.383 |
| gap_dir_nosoc | 0.450 |
| Vacuum level [eV] | 4.872 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.610 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.719 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.502 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.440 |
| Direct band gap (HSE06) [eV] | 0.491 |
| Miscellaneous details | |
|---|---|
| Fermi level wrt. vacuum (HSE) [eV] | -4.211 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.469 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.029 |
| Band gap (G₀W₀) [eV] | 0.411 |
| Direct band gap (G₀W₀) [eV] | 0.464 |
| Fermi level wrt. vacuum (G₀W₀) [eV] | -4.428 |
| Valence band maximum wrt. vacuum (G₀W₀) [eV] | -4.634 |
| Conduction band minimum wrt. vacuum (G₀W₀) [eV] | -4.223 |
| E_B | 0.348 |
| Interband polarizability (x) [Å] | 33.801 |
| Interband polarizability (y) [Å] | 33.801 |
| Interband polarizability (z) [Å] | 0.634 |
| Static polarizability (phonons) (x) [Å] | 1.265 |
| Static polarizability (phonons + electrons) (x) [Å] | 35.065 |
| Static polarizability (phonons) (y) [Å] | 1.265 |
| Static polarizability (phonons + electrons) (y) [Å] | 35.065 |
| Static polarizability (phonons) (z) [Å] | 0.000 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.634 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -20.176 |
| Magnetic | No |
| Spin axis | z |
| Magnetic anisotropy energy, xz [meV/unit cell] | 0.000 |
| Magnetic anisotropy energy, yz [meV/unit cell] | 0.000 |
| Topology | Trivial |
| Energy above convex hull [eV/atom] | 0.610 |
| Heat of formation [eV/atom] | -0.097 |
