| Structure info | |
|---|---|
| Layer group | p321 |
| Layer group number | 68 |
| Structure origin | Manti22_pushed |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -1.131 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.044 |
| Band gap (HSE06) [eV] | 0.036 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 68 |
| Layer group | p321 |
| Space group number (bulk in AA-stacking) | 150 |
| Space group (bulk in AA-stacking) | P321 |
| Point group | 32 |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Ti4Se8 |
| Stoichiometry | AB2 |
| Number of atoms | 12 |
| Unit cell area [Å2] | 43.405 |
| Thickness [Å] | 3.116 |
| Ti4Se8 (4TiSe2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.13 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ti4Se8, (4TiSe2-1) | -1.13 eV/atom |
| Ti2Se3 (1Ti2Se3-1) | -1.12 eV/atom |
| TiSe2 (1TiSe2-1) | -1.12 eV/atom |
| TiSe2 (1TiSe2-2) | -1.00 eV/atom |
| Ti2Se2 (2SeTi-1) | -0.87 eV/atom |
| TiSe2 (1TiSe2-3) | -0.86 eV/atom |
| Ti2Se2 (2SeTi-2) | -0.83 eV/atom |
| Ti2Se6 (2TiSe3-1) | -0.83 eV/atom |
| Ti2Se2 (2SeTi-3) | -0.78 eV/atom |
| Ti2Se2 (2SeTi-4) | -0.56 eV/atom |
| Ti2Se2 (2SeTi-5) | -0.55 eV/atom |
| Se2 (2Se-1) | 0.21 eV/atom |
| Se2 (2Se-2) | 0.29 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 56.88 | 16.19 | 0.07 |
| yy | 16.70 | 56.82 | 0.07 |
| xy | -0.20 | 0.37 | 39.83 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 39.83 N/m |
| Eigenvalue 1 | 40.41 N/m |
| Eigenvalue 2 | 73.29 N/m |
| cij [e/Å] | xx | yy | xy |
| x | -0.02 | 0.01 | 0.00 |
| y | 0.00 | -0.00 | 0.02 |
| z | -0.00 | 0.00 | -0.00 |
| cijclamped [e/Å] | xx | yy | xy |
| x | 0.00 | -0.01 | 0.00 |
| y | 0.00 | 0.00 | -0.01 |
| z | -0.00 | 0.00 | -0.00 |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.044 |
| Direct band gap (PBE) | 0.067 |
| Valence band maximum wrt. vacuum (PBE) | -5.396 |
| Conduction band minimum wrt. vacuum (PBE) | -5.352 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.23 m0 |
| Max eff. mass | 3.06 m0 |
| DOS eff. mass | 0.72 m0 |
| Crystal coordinates | [0.013, 0.066] |
| Warping parameter | -0.006 |
| Barrier height | 2.6 meV |
| Distance to barrier | 0.00855 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.28 m0 |
| Max eff. mass | 0.60 m0 |
| DOS eff. mass | 0.41 m0 |
| Crystal coordinates | [0.000, -0.001] |
| Warping parameter | 0.008 |
| Barrier height | > 38.2 meV |
| Distance to barrier | > 0.0102 Å-1 |
| ZTiij | ux | uy | uz |
| Px | 6.42 | 0.10 | 0.41 |
| Py | 0.11 | 6.43 | 0.23 |
| Pz | 0.00 | 0.00 | 0.30 |
| ZTiij | ux | uy | uz |
| Px | 6.80 | -0.09 | 0.02 |
| Py | -0.10 | 7.09 | -0.04 |
| Pz | -0.00 | -0.00 | 0.30 |
| ZSeij | ux | uy | uz |
| Px | -3.11 | -0.65 | -0.06 |
| Py | 0.76 | -3.22 | 0.01 |
| Pz | 0.00 | -0.00 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -3.16 | -0.21 | 0.50 |
| Py | -0.56 | -3.41 | -0.50 |
| Pz | -0.01 | 0.02 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -3.21 | 0.33 | -0.48 |
| Py | 0.67 | -3.45 | -0.41 |
| Pz | 0.01 | 0.02 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -2.86 | -0.42 | 0.59 |
| Py | -0.10 | -3.69 | -0.20 |
| Pz | -0.02 | -0.00 | -0.15 |
| ZTiij | ux | uy | uz |
| Px | 6.36 | -0.25 | -0.39 |
| Py | -0.33 | 6.37 | 0.25 |
| Pz | -0.00 | 0.00 | 0.29 |
| ZTiij | ux | uy | uz |
| Px | 5.94 | -0.12 | 0.03 |
| Py | -0.07 | 6.71 | -0.53 |
| Pz | -0.00 | -0.00 | 0.29 |
| ZSeij | ux | uy | uz |
| Px | -2.91 | 0.51 | -0.57 |
| Py | 0.18 | -3.76 | -0.21 |
| Pz | 0.02 | 0.00 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -3.60 | 0.35 | 0.14 |
| Py | 0.02 | -2.89 | 0.71 |
| Pz | -0.01 | -0.01 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -3.58 | -0.27 | -0.21 |
| Py | 0.08 | -2.93 | 0.75 |
| Pz | 0.01 | -0.01 | -0.15 |
| ZSeij | ux | uy | uz |
| Px | -3.09 | 0.73 | 0.02 |
| Py | -0.67 | -3.24 | -0.06 |
| Pz | -0.00 | 0.00 | -0.15 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Ti | 1.59 |
| 1 | Ti | 1.59 |
| 2 | Ti | 1.60 |
| 3 | Ti | 1.59 |
| 4 | Se | -0.80 |
| 5 | Se | -0.79 |
| 6 | Se | -0.80 |
| 7 | Se | -0.79 |
| 8 | Se | -0.79 |
| 9 | Se | -0.80 |
| 10 | Se | -0.80 |
| 11 | Se | -0.80 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4TiSe2-1 |
| Number of atoms | 12 |
| Number of species | 2 |
| Formula | Ti4Se8 |
| Reduced formula | TiSe2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 43.405 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/push-manti-tree/AB2/new/TiSe2 |
| Old uid | Ti4Se8-2ddf55b99691 |
| Space group (bulk in AA-stacking) | P321 |
| Space group number (bulk in AA-stacking) | 150 |
| Point group | 32 |
| Inversion symmetry | No |
| Layer group number | 68 |
| Layer group | p321 |
| 2D Bravais type | Hexagonal (hp) |
| Thickness [Å] | 3.116 |
| Structure origin | Manti22_pushed |
| Band gap (PBE) [eV] | 0.044 |
| Direct band gap (PBE) [eV] | 0.067 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.078 |
| Vacuum level [eV] | 3.850 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.374 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -5.396 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -5.352 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.036 |
| Direct band gap (HSE06) [eV] | 0.036 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.881 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.899 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.863 |
| Energy [eV] | -68.197 |
| Magnetic | No |
| Total magnetic moment [μB] | 0.000 |
| 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] | 0.000 |
| Heat of formation [eV/atom] | -1.131 |
