| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.844 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.160 |
| Band gap (HSE06) [eV] | 0.823 |
| Ta4S12 (4TaS3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.84 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Ta7S12, (1Ta7S12-1) | -1.13 eV/atom |
| Ta8S12, (4Ta2S3-1) | -1.09 eV/atom |
| TaS2, (1TaS2-1) | -1.09 eV/atom |
| TaS2, (1TaS2-2) | -1.07 eV/atom |
| Ta7S12, (1Ta7S12-2) | -1.05 eV/atom |
| Ta9S12, (3Ta3S4-1) | -1.01 eV/atom |
| Ta4S6, (2Ta2S3-1) | -1.00 eV/atom |
| Ta8S12, (4Ta2S3-2) | -0.99 eV/atom |
| Ta9S12, (3Ta3S4-2) | -0.91 eV/atom |
| Ta4S12, (4TaS3-1) | -0.84 eV/atom |
| Ta2S6, (2TaS3-1) | -0.80 eV/atom |
| Ta4S12, (4TaS3-2) | -0.77 eV/atom |
| TaS2, (1TaS2-3) | -0.64 eV/atom |
| S2Ta4, (2STa2-1) | -0.62 eV/atom |
| S2Ta2, (2STa-1) | -0.51 eV/atom |
| S2Ta2, (2STa-2) | -0.46 eV/atom |
| S2Ta2, (2STa-3) | -0.45 eV/atom |
| S2Ta2, (2STa-4) | -0.41 eV/atom |
| S2Ta2, (2STa-5) | -0.40 eV/atom |
| S2Ta2, (2STa-6) | -0.39 eV/atom |
| S2, (2S-1) | 0.45 eV/atom |
| S2, (2S-2) | 0.62 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 142.38 | 23.82 | -0.00 |
| yy | 22.36 | 126.78 | -0.00 |
| xy | -0.00 | 0.00 | 83.59 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 83.59 N/m |
| Eigenvalue 1 | 110.22 N/m |
| Eigenvalue 2 | 158.94 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 0.17 m0 |
| Max eff. mass | 2.11 m0 |
| DOS eff. mass | 0.61 m0 |
| Crystal coordinates | [0.000, 0.000] |
| Warping parameter | -0.002 |
| Barrier height | > 20.6 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.44 m0 |
| Max eff. mass | 0.64 m0 |
| DOS eff. mass | 0.52 m0 |
| Crystal coordinates | [0.000, 0.500] |
| Warping parameter | 0.003 |
| Barrier height | > 78.3 meV |
| Distance to barrier | > 0.0184 Å-1 |
| Property | Value |
|---|---|
| KVP: Band gap (HSE06) [eV] | 0.82 |
| KVP: Direct band gap (HSE06) [eV] | 0.88 |
| Valence band maximum wrt. vacuum level (HSE06) | -6.18 eV |
| Conduction band minimum wrt. vacuum level (HSE06) | -5.36 eV |
| ZTaij | ux | uy | uz |
| Px | 7.37 | -0.00 | 0.00 |
| Py | -0.00 | 2.98 | 0.24 |
| Pz | -0.00 | -0.01 | 0.22 |
| ZSij | ux | uy | uz |
| Px | -2.71 | -0.00 | 0.00 |
| Py | 0.00 | -2.66 | 0.03 |
| Pz | 0.00 | 0.03 | -0.04 |
| ZSij | ux | uy | uz |
| Px | -2.48 | -0.00 | 0.00 |
| Py | 0.00 | -2.42 | 0.03 |
| Pz | -0.00 | 0.18 | -0.18 |
| ZSij | ux | uy | uz |
| Px | -1.59 | -0.00 | -0.00 |
| Py | -0.00 | 3.51 | -2.43 |
| Pz | -0.00 | -0.26 | 0.04 |
| ZTaij | ux | uy | uz |
| Px | 7.37 | 0.00 | 0.00 |
| Py | -0.00 | 2.98 | 0.24 |
| Pz | 0.00 | -0.01 | 0.22 |
| ZSij | ux | uy | uz |
| Px | -2.71 | -0.00 | 0.00 |
| Py | -0.00 | -2.66 | 0.03 |
| Pz | 0.00 | 0.03 | -0.04 |
| ZSij | ux | uy | uz |
| Px | -2.48 | 0.00 | -0.00 |
| Py | 0.00 | -2.42 | 0.03 |
| Pz | 0.00 | 0.18 | -0.18 |
| ZSij | ux | uy | uz |
| Px | -1.59 | 0.00 | -0.00 |
| Py | 0.00 | 3.51 | -2.43 |
| Pz | 0.00 | -0.26 | 0.04 |
| ZTaij | ux | uy | uz |
| Px | 6.14 | -0.00 | -0.00 |
| Py | 0.00 | 1.32 | 2.01 |
| Pz | 0.00 | 0.03 | 0.31 |
| ZSij | ux | uy | uz |
| Px | -3.47 | -0.00 | -0.00 |
| Py | -0.00 | -1.04 | -1.29 |
| Pz | -0.00 | -0.04 | -0.08 |
| ZSij | ux | uy | uz |
| Px | -1.54 | -0.00 | -0.00 |
| Py | -0.00 | -1.02 | 1.60 |
| Pz | -0.00 | 0.08 | -0.16 |
| ZSij | ux | uy | uz |
| Px | -1.73 | 0.00 | -0.00 |
| Py | 0.00 | -0.66 | -0.19 |
| Pz | 0.00 | -0.01 | -0.11 |
| ZTaij | ux | uy | uz |
| Px | 6.14 | 0.00 | 0.00 |
| Py | 0.00 | 1.32 | 2.01 |
| Pz | 0.00 | 0.03 | 0.31 |
| ZSij | ux | uy | uz |
| Px | -3.47 | -0.00 | 0.00 |
| Py | -0.00 | -1.04 | -1.29 |
| Pz | 0.00 | -0.04 | -0.08 |
| ZSij | ux | uy | uz |
| Px | -1.54 | -0.00 | 0.00 |
| Py | -0.00 | -1.02 | 1.60 |
| Pz | -0.00 | 0.08 | -0.16 |
| ZSij | ux | uy | uz |
| Px | -1.73 | -0.00 | -0.00 |
| Py | -0.00 | -0.66 | -0.19 |
| Pz | -0.00 | -0.01 | -0.11 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4TaS3-1 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Ta4S12 |
| Reduced formula | TaS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 39.000 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-86534fd17658 |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | Ta4S12-acc8cbf1a819 |
| Inversion symmetry | Yes |
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Miscellaneous details | |
|---|---|
| Band gap [eV] | 0.160 |
| gap_dir | 0.222 |
| gap_dir_nosoc | 0.273 |
| Vacuum level [eV] | 2.691 |
| Fermi level [eV] | -2.976 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Band gap (HSE06) [eV] | 0.823 |
| gap_dir_hse | 0.884 |
| vbm_hse | -3.490 |
| cbm_hse | -2.667 |
| Energy [eV] | -101.702 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.844 |
