| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.139 |
| Heat of formation [eV/atom] | -0.087 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.294 |
| Band gap (HSE06) [eV] | 0.621 |
| Te2Tl2 (2TeTl-3) | |
|---|---|
| Heat of formation [eV/atom] | -0.09 |
| Energy above convex hull [eV/atom] | 0.14 |
| Monolayers from C2DB | |
|---|---|
| Te2Tl4, (2TeTl2-1) | -0.25 eV/atom |
| Te2Tl4, (2TeTl2-2) | -0.24 eV/atom |
| TeTl2, (1TeTl2-1) | -0.20 eV/atom |
| Te4Tl4, (4TeTl-1) | -0.14 eV/atom |
| Te2Tl2, (2TeTl-1) | -0.13 eV/atom |
| Tl2Te3, (1Tl2Te3-1) | -0.12 eV/atom |
| Tl4Te6, (2Tl2Te3-1) | -0.11 eV/atom |
| Te2Tl2, (2TeTl-2) | -0.09 eV/atom |
| Te2Tl2, (2TeTl-3) | -0.09 eV/atom |
| Te2Tl2, (2TeTl-4) | -0.08 eV/atom |
| Te2Tl2, (2TeTl-5) | -0.05 eV/atom |
| Tl2Te5, (1Tl2Te5-1) | -0.03 eV/atom |
| Tl3Te4, (1Tl3Te4-1) | -0.02 eV/atom |
| Te2Tl2, (2TeTl-6) | -0.00 eV/atom |
| Tl2Te3, (1Tl2Te3-2) | 0.05 eV/atom |
| Tl2Te4, (2TlTe2-1) | 0.06 eV/atom |
| Te2, (2Te-1) | 0.16 eV/atom |
| TlTe2, (1TlTe2-1) | 0.16 eV/atom |
| Te2, (2Te-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 31.79 | 8.26 | -0.01 |
| yy | 8.48 | 31.50 | 0.00 |
| xy | 0.00 | -0.00 | 24.88 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 23.27 N/m |
| Eigenvalue 1 | 24.88 N/m |
| Eigenvalue 2 | 40.01 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | -1.16 | -1.11 | -0.14 |
| M | 0.38 | 0.08 | 0.25 |
| K | 0.70 | 0.73 | -0.14 |
| kVBM | -0.37 | -0.86 | 0.31 |
| xx | yy | xy | |
| Band Gap | -4.82 | -4.31 | -0.45 |
| DCB (eV) | xx | yy | xy |
| Γ | -5.20 | -5.17 | -0.15 |
| M | 0.17 | -2.35 | 2.05 |
| K | -1.05 | -0.98 | -0.17 |
| kCBM | -5.20 | -5.17 | -0.15 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.98 m0 |
| Max eff. mass | 5.40 m0 |
| DOS eff. mass | 2.30 m0 |
| Crystal coordinates | [0.075, 0.002] |
| Warping parameter | -0.007 |
| Barrier height | 1.0 meV |
| Distance to barrier | 0.00792 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.08 m0 |
| Max eff. mass | 0.08 m0 |
| DOS eff. mass | 0.08 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | 0.000 |
| Barrier height | > 399.1 meV |
| Distance to barrier | > 0.0213 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 0.62 |
| KVP: Direct band gap (HSE06) [eV] | 0.64 |
| Valence band maximum wrt. vacuum level (HSE06) | -5.51 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -4.89 eV |
| ZTlij | ux | uy | uz |
| Px | 2.92 | 0.00 | 0.01 |
| Py | 0.00 | 2.92 | -0.00 |
| Pz | 0.00 | 0.00 | 0.19 |
| ZTeij | ux | uy | uz |
| Px | -2.92 | -0.00 | -0.01 |
| Py | -0.00 | -2.92 | 0.00 |
| Pz | -0.00 | -0.00 | -0.19 |
| ZTeij | ux | uy | uz |
| Px | -2.92 | -0.00 | -0.01 |
| Py | -0.00 | -2.92 | 0.00 |
| Pz | -0.00 | 0.00 | -0.19 |
| ZTlij | ux | uy | uz |
| Px | 2.92 | 0.00 | 0.01 |
| Py | 0.00 | 2.92 | -0.00 |
| Pz | 0.00 | -0.00 | 0.19 |
| Element | Relations |
|---|---|
| xxx | |
| xxy | xxy=xyx |
| xxz | xxz=xzx=-yyz=-yzy |
| xyy | |
| xyz | xyz=xzy |
| xzz | |
| yxx | |
| yxy | yxy=yyx |
| yxz | yxz=yzx |
| yyy | |
| yzz | |
| Others | 0=zzz |
| zxx | zxx=-zyy |
| zxy | zxy=zyx |
| zxz | zxz=zzx |
| zyz | zyz=zzy |
| Properties | |
|---|---|
| Static interband polarizability at (x) [Å] | 7.850 |
| Static interband polarizability at (y) [Å] | 7.845 |
| Static interband polarizability at (z) [Å] | 0.633 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Static polarizability | [Å] |
|---|---|
| Phonons only (x) | 4.32 |
| Phonons only (y) | 4.31 |
| Phonons only (z) | 0.01 |
| Total (phonons + electrons) (x) | 12.17 |
| Total (phonons + electrons) (y) | 12.16 |
| Total (phonons + electrons) (z) | 0.65 |
| # | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Tl | 0.30 |
| 1 | Te | -0.32 |
| 2 | Te | -0.32 |
| 3 | Tl | 0.33 |
| cij (e/Ådim-1) | xx | yy | xy |
| x | 0.00 | 0.00 | 0.00 |
| y | -0.00 | 0.00 | -0.00 |
| z | -0.00 | 0.00 | 0.00 |
| cclampedij (e/Ådim-1) | xx | yy | xy |
| x | -0.00 | 0.00 | 0.00 |
| y | -0.00 | 0.00 | -0.00 |
| z | -0.00 | 0.00 | -0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2TeTl-3 |
| Number of atoms | 4 |
| Number of species | 2 |
| Formula | Te2Tl2 |
| Reduced formula | TeTl |
| Stoichiometry | AB |
| Unit cell area [Å2] | 17.691 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/TeTl/Te2Tl2-44ffc9d405b8 |
| Old uid | Te2Tl2-44ffc9d405b8 |
| Inversion symmetry | Yes |
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.294 |
| gap_dir | 0.315 |
| gap_dir_nosoc | 0.512 |
| Vacuum level [eV] | 3.830 |
| Fermi level [eV] | -1.217 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.621 |
| Miscellaneous details | |
|---|---|
| gap_dir_hse | 0.638 |
| vbm_hse | -1.679 |
| cbm_hse | -1.058 |
| Static interband polarizability at (x) [Å] | 7.850 |
| Static interband polarizability at (y) [Å] | 7.845 |
| Static interband polarizability at (z) [Å] | 0.633 |
| Static polarizability (phonons) (x) [Å] | 4.325 |
| Static polarizability (phonons + electrons) (x) [Å] | 12.175 |
| Static polarizability (phonons) (y) [Å] | 4.315 |
| Static polarizability (phonons + electrons) (y) [Å] | 12.160 |
| Static polarizability (phonons) (z) [Å] | 0.014 |
| Static polarizability (phonons + electrons) (z) [Å] | 0.647 |
| Plasma frequency (x) [Å0.5] | 0.000 |
| Plasma frequency (y) [Å0.5] | 0.000 |
| Energy [eV] | -11.755 |
| Magnetic state | NM |
| 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] | 0.139 |
| Heat of formation [eV/atom] | -0.087 |
