| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.790 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.045 |
| Band gap (HSE06) [eV] | 0.201 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Ta4Se6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 33.507 |
| Thickness [Å] | 4.701 |
| Ta4Se6 (2Ta2Se3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.79 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| TaSe2 (1TaSe2-1) | -0.84 eV/atom |
| TaSe2 (1TaSe2-2) | -0.81 eV/atom |
| Ta4Se6, (2Ta2Se3-1) | -0.79 eV/atom |
| Ta7Se12 (1Ta7Se12-1) | -0.77 eV/atom |
| Ta4Se12 (4TaSe3-1) | -0.68 eV/atom |
| Ta8Se12 (4Ta2Se3-1) | -0.66 eV/atom |
| Ta2Se6 (2TaSe3-1) | -0.63 eV/atom |
| Ta9Se12 (3Ta3Se4-1) | -0.56 eV/atom |
| Se2Ta4 (2SeTa2-1) | -0.49 eV/atom |
| Se2Ta2 (2SeTa-1) | -0.38 eV/atom |
| TaSe2 (1TaSe2-3) | -0.37 eV/atom |
| Se2Ta2 (2SeTa-2) | -0.34 eV/atom |
| Se2Ta2 (2SeTa-3) | -0.30 eV/atom |
| Se2Ta2 (2SeTa-4) | -0.13 eV/atom |
| Se2Ta2 (2SeTa-5) | -0.12 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 | 134.15 | 18.91 | -0.01 |
| yy | 20.08 | 140.00 | -0.02 |
| xy | 0.00 | -0.00 | 84.02 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 84.02 N/m |
| Eigenvalue 1 | 117.37 N/m |
| Eigenvalue 2 | 156.78 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.045 |
| Direct band gap (PBE) | 0.142 |
| Valence band maximum wrt. vacuum (PBE) | -4.814 |
| Conduction band minimum wrt. vacuum (PBE) | -4.769 |
| Key values [eV] | |
|---|---|
| Band gap (HSE06) | 0.201 |
| Direct band gap (HSE06) | 0.257 |
| Valence band maximum wrt. vacuum (HSE06) | -4.897 |
| Conduction band minimum wrt. vacuum (HSE06) | -4.695 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.29 m0 |
| Max eff. mass | 1.85 m0 |
| DOS eff. mass | 0.73 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | -0.003 |
| Barrier height | > 52.0 meV |
| Distance to barrier | > 0.0252 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.09 m0 |
| Max eff. mass | 0.10 m0 |
| DOS eff. mass | 0.10 m0 |
| Crystal coordinates | [0.226, 0.387] |
| Warping parameter | 0.000 |
| Barrier height | > 146.7 meV |
| Distance to barrier | > 0.0252 Å-1 |
| ZTaij | ux | uy | uz |
| Px | -83.34 | -80.07 | -80.14 |
| Py | 0.00 | -18.42 | -20.60 |
| Pz | -0.00 | -0.01 | 0.03 |
| ZTaij | ux | uy | uz |
| Px | -83.34 | -80.07 | -80.14 |
| Py | 0.00 | -18.42 | -20.60 |
| Pz | -0.00 | -0.01 | 0.03 |
| ZSeij | ux | uy | uz |
| Px | 83.01 | 80.05 | -87.30 |
| Py | 0.00 | 21.20 | 22.92 |
| Pz | 0.00 | -0.01 | -0.04 |
| ZSeij | ux | uy | uz |
| Px | 82.78 | -80.08 | 87.25 |
| Py | -0.00 | -20.81 | -21.76 |
| Pz | 0.00 | -0.04 | 0.01 |
| ZTaij | ux | uy | uz |
| Px | -82.03 | 80.13 | 80.19 |
| Py | -0.00 | 18.90 | 17.35 |
| Pz | 0.00 | 0.06 | 0.13 |
| ZSeij | ux | uy | uz |
| Px | 83.24 | 87.26 | -87.30 |
| Py | 0.00 | -22.63 | 23.85 |
| Pz | -0.00 | -0.01 | -0.13 |
| ZSeij | ux | uy | uz |
| Px | 83.24 | 87.26 | -87.30 |
| Py | 0.00 | -22.63 | 23.85 |
| Pz | -0.00 | -0.01 | -0.13 |
| ZTaij | ux | uy | uz |
| Px | -82.03 | 80.13 | 80.19 |
| Py | -0.00 | 18.90 | 17.35 |
| Pz | 0.00 | 0.06 | 0.13 |
| ZSeij | ux | uy | uz |
| Px | 83.01 | 80.05 | -87.30 |
| Py | 0.00 | 21.20 | 22.92 |
| Pz | -0.00 | -0.01 | -0.04 |
| ZSeij | ux | uy | uz |
| Px | 82.78 | -80.08 | 87.25 |
| Py | -0.00 | -20.81 | -21.76 |
| Pz | -0.00 | -0.04 | 0.01 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Ta2Se3-1 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Ta4Se6 |
| Reduced formula | Ta2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 33.507 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Ta2Se3/Ta4Se6-28e8c09c72c9 |
| Old uid | Ta4Se6-5a2e9088b964 |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 4.701 |
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.045 |
| Direct band gap (PBE) [eV] | 0.142 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.103 |
| Vacuum level [eV] | 2.392 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.792 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.814 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.769 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.201 |
| Direct band gap (HSE06) [eV] | 0.257 |
| Fermi level wrt. vacuum (HSE) [eV] | -4.796 |
| Valence band maximum wrt. vacuum (HSE06) [eV] | -4.897 |
| Conduction band minimum wrt. vacuum (HSE06) [eV] | -4.695 |
| Energy [eV] | -68.066 |
| 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] | -0.790 |
