| Structure info | |
|---|---|
| Layer group | p-4m2 |
| Layer group number | 59 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.338 |
| Heat of formation [eV/atom] | -0.362 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Topology | Trivial |
| Band gap (PBE) [eV] | 0.374 |
| Band gap (HSE06) [eV] | 1.469 |
| 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 | Te2Ti |
| Stoichiometry | AB2 |
| Number of atoms | 3 |
| Unit cell area [Å2] | 16.998 |
| Thickness [Å] | 3.270 |
| TiTe2 (1TiTe2-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.36 |
| Energy above convex hull [eV/atom] | 0.34 |
| 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 | -3.87 | -3.87 | -0.02 |
| M | 1.49 | 1.49 | 0.00 |
| X | -4.92 | -1.12 | 0.00 |
| kVBM | -3.87 | -3.87 | -0.02 |
| xx | yy | xy | |
| Band gap [eV] | 2.65 | 2.65 | 0.53 |
| DCB [eV] | xx | yy | xy |
| Γ | 0.53 | 0.53 | -0.00 |
| M | -1.83 | -1.83 | 0.00 |
| X | -0.69 | -5.13 | -0.00 |
| kCBM | -1.22 | -1.22 | 0.51 |
| Cij (N/m) | xx | yy | xy |
| xx | 15.57 | 2.66 | 0.00 |
| yy | 2.66 | 15.57 | 0.00 |
| xy | 0.00 | 0.00 | 6.49 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 6.49 N/m |
| Eigenvalue 1 | 12.91 N/m |
| Eigenvalue 2 | 18.23 N/m |
| cij [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.00 |
| y | -0.00 | 0.00 | 0.00 |
| z | 0.01 | -0.01 | 0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | 0.00 | -0.00 |
| y | -0.00 | 0.00 | 0.00 |
| z | 0.02 | -0.02 | 0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.374 |
| Direct band gap (PBE) | 0.654 |
| Valence band maximum wrt. vacuum (PBE) | -5.147 |
| Conduction band minimum wrt. vacuum (PBE) | -4.772 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 1.469 |
| Direct band gap (HSE06) | 2.013 |
| Valence band maximum wrt. vacuum (HSE06) | -5.462 |
| Conduction band minimum wrt. vacuum (HSE06) | -3.994 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.40 m0 |
| Max eff. mass | 12.55 m0 |
| DOS eff. mass | 2.22 m0 |
| Crystal coordinates | [0.000, 0.007] |
| Warping parameter | -0.003 |
| Barrier height | 0.0 meV |
| Distance to barrier | 0 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.88 m0 |
| Max eff. mass | 1.88 m0 |
| DOS eff. mass | 1.28 m0 |
| Crystal coordinates | [0.364, 0.364] |
| Warping parameter | 0.002 |
| Barrier height | > 17.7 meV |
| Distance to barrier | > 0.0152 Å-1 |
| ZTiij | ux | uy | uz |
| Px | 4.65 | -0.00 | -0.00 |
| Py | -0.00 | 4.65 | 0.00 |
| Pz | -0.00 | 0.00 | 0.22 |
| ZTeij | ux | uy | uz |
| Px | -4.63 | -0.00 | 0.00 |
| Py | 0.00 | -0.02 | -0.00 |
| Pz | 0.00 | 0.00 | -0.11 |
| ZTeij | ux | uy | uz |
| Px | -0.02 | 0.00 | 0.00 |
| Py | 0.00 | -4.63 | -0.00 |
| Pz | -0.00 | 0.00 | -0.11 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 1.39 |
| 1 | Te | -0.69 |
| 2 | Te | -0.69 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 5.295 |
| Interband polarizability (y) [Å] | 5.292 |
| Interband polarizability (z) [Å] | 0.399 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Static polarizability [Å] | |
|---|---|
| Phonons only (x) | 3.13 |
| Phonons only (y) | 3.13 |
| Phonons only (z) | 0.00 |
| Total (phonons + electrons) (x) | 8.42 |
| Total (phonons + electrons) (y) | 8.42 |
| Total (phonons + electrons) (z) | 0.40 |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xxy=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xyx= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Element | Relations |
|---|---|
| xxz | xxz=xzx=-yyz=-yzy |
| Others | 0=xxx=yyy=xyx=xyy=xyz=xzy=xzz=yxx=yxy=yxz=yyx=xxy= yzx=yzz=zxy=zxz=zyx=zyz=zzx=zzy=zzz |
| zxx | zxx=-zyy |
| Miscellaneous details | |
|---|---|
| Unique ID | 1TiTe2-3 |
| Number of atoms | 3 |
| Number of species | 2 |
| Formula | Te2Ti |
| Reduced formula | Te2Ti |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 16.998 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/TiTe2/TiTe2-bbb8e581bf27 |
| Old uid | TiTe2-bbb8e581bf27 |
| 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] | 3.270 |
| Structure origin | original03-18 |
| Band gap (PBE) [eV] | 0.374 |
| Direct band gap (PBE) [eV] | 0.654 |
| gap_dir_nosoc | 0.825 |
| Vacuum level [eV] | 2.837 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.959 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.147 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.772 |
| minhessianeig | 0.000 |
| Miscellaneous details | |
|---|---|
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 1.469 |
| Direct band gap (HSE06) [eV] | 2.013 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.755 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -5.462 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -3.994 |
| Interband polarizability (x) [Å] | 5.295 |
| Interband polarizability (y) [Å] | 5.292 |
| Interband polarizability (z) [Å] | 0.399 |
| Static polarizability (phonons) (x) [Å] | 3.128 |
| Static polarizability (phonons + electrons) (x) [Å] | 8.423 |
| Static polarizability (phonons) (y) [Å] | 3.129 |
| Static polarizability (phonons + electrons) (y) [Å] | 8.421 |
| Static polarizability (phonons) (z) [Å] | 0.003 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.402 |
| Plasma frequency (x) [eV Å0.5] | 0.000 |
| Plasma frequency (y) [eV Å0.5] | 0.000 |
| Energy [eV] | -14.184 |
| 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] | 0.338 |
| Heat of formation [eV/atom] | -0.362 |
