| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.073 |
| Heat of formation [eV/atom] | -0.771 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.207 |
| Ta4S12 (4TaS3-2) | |
|---|---|
| Heat of formation [eV/atom] | -0.77 |
| Energy above convex hull [eV/atom] | 0.07 |
| 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 | 115.10 | 10.60 | 0.04 |
| yy | 11.79 | 151.08 | -0.01 |
| xy | 0.00 | -0.02 | 66.15 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 66.15 N/m |
| Eigenvalue 1 | 111.91 N/m |
| Eigenvalue 2 | 154.27 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| DVB (eV) | xx | yy | xy |
| Γ | 1.51 | 3.43 | 0.01 |
| X | 0.29 | 3.79 | -0.04 |
| S | -0.05 | -1.60 | 0.00 |
| Y | 0.55 | -2.20 | -0.01 |
| kVBM | -0.10 | -2.42 | -0.03 |
| xx | yy | xy | |
| Band Gap | 3.53 | 2.44 | 0.04 |
| DCB (eV) | xx | yy | xy |
| Γ | -1.95 | -1.44 | 0.00 |
| X | 4.03 | 0.05 | -0.04 |
| S | 4.91 | 0.55 | -0.01 |
| Y | -0.85 | 1.08 | -0.00 |
| kCBM | 3.43 | 0.01 | 0.01 |
| Property (VBM) | Value |
|---|---|
| Min eff. mass | 1.97 m0 |
| Max eff. mass | 2.81 m0 |
| DOS eff. mass | 2.35 m0 |
| Crystal coordinates | [0.324, -0.499] |
| Warping parameter | -0.004 |
| Barrier height | > 11.3 meV |
| Distance to barrier | > 0.0167 Å-1 |
| Property (CBM) | Value |
|---|---|
| Min eff. mass | 0.18 m0 |
| Max eff. mass | 0.61 m0 |
| DOS eff. mass | 0.33 m0 |
| Crystal coordinates | [0.457, 0.000] |
| Warping parameter | 0.001 |
| Barrier height | 43.5 meV |
| Distance to barrier | 0.0154 Å-1 |
| ZTaij | ux | uy | uz |
| Px | 2.48 | 0.00 | -0.01 |
| Py | 0.01 | 2.90 | 0.02 |
| Pz | -0.00 | 0.09 | 0.07 |
| ZTaij | ux | uy | uz |
| Px | 2.74 | -0.01 | -0.01 |
| Py | -0.01 | 1.50 | -0.19 |
| Pz | -0.00 | -0.08 | 0.07 |
| ZSij | ux | uy | uz |
| Px | -2.07 | 0.00 | 0.00 |
| Py | 0.01 | -0.15 | -0.07 |
| Pz | 0.00 | 0.00 | -0.03 |
| ZSij | ux | uy | uz |
| Px | -1.81 | -0.00 | -0.00 |
| Py | -0.00 | -0.90 | 0.09 |
| Pz | 0.00 | -0.00 | -0.09 |
| ZSij | ux | uy | uz |
| Px | -0.42 | -0.06 | -0.63 |
| Py | -0.94 | -0.63 | 0.11 |
| Pz | -0.33 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.28 | 0.02 | -0.15 |
| Py | 0.54 | -1.04 | -0.03 |
| Pz | -0.22 | -0.00 | -0.00 |
| ZSij | ux | uy | uz |
| Px | -0.37 | 0.06 | 0.64 |
| Py | 0.95 | -0.62 | 0.11 |
| Pz | 0.33 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.27 | -0.02 | 0.15 |
| Py | -0.54 | -1.06 | -0.03 |
| Pz | 0.22 | -0.00 | -0.01 |
| ZTaij | ux | uy | uz |
| Px | 2.48 | 0.00 | -0.01 |
| Py | 0.01 | 2.90 | 0.02 |
| Pz | -0.00 | 0.09 | 0.07 |
| ZTaij | ux | uy | uz |
| Px | 2.74 | -0.01 | -0.01 |
| Py | -0.01 | 1.50 | -0.19 |
| Pz | -0.00 | -0.08 | 0.07 |
| ZSij | ux | uy | uz |
| Px | -2.07 | 0.00 | 0.00 |
| Py | 0.01 | -0.15 | -0.07 |
| Pz | 0.00 | 0.00 | -0.03 |
| ZSij | ux | uy | uz |
| Px | -1.81 | -0.00 | -0.00 |
| Py | -0.00 | -0.90 | 0.09 |
| Pz | 0.00 | -0.00 | -0.09 |
| ZSij | ux | uy | uz |
| Px | -0.42 | -0.06 | -0.63 |
| Py | -0.94 | -0.63 | 0.11 |
| Pz | -0.33 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.28 | 0.02 | -0.15 |
| Py | 0.54 | -1.04 | -0.03 |
| Pz | -0.22 | -0.00 | -0.00 |
| ZSij | ux | uy | uz |
| Px | -0.37 | 0.06 | 0.64 |
| Py | 0.95 | -0.62 | 0.11 |
| Pz | 0.33 | 0.00 | -0.01 |
| ZSij | ux | uy | uz |
| Px | -0.27 | -0.02 | 0.15 |
| Py | -0.54 | -1.06 | -0.03 |
| Pz | 0.22 | -0.00 | -0.01 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4TaS3-2 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Ta4S12 |
| Reduced formula | TaS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 33.829 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/TaS3/Ta4S12-37dd7efbe023 |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | Ta4S12-0ea3fdaac8ff |
| Inversion symmetry | Yes |
| Layer group | p2_1/m11 |
| Miscellaneous details | |
|---|---|
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 0.207 |
| gap_dir | 0.422 |
| gap_dir_nosoc | 0.404 |
| Vacuum level [eV] | 3.119 |
| Fermi level [eV] | -1.493 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Energy [eV] | -100.532 |
| Energy above convex hull [eV/atom] | 0.073 |
| Heat of formation [eV/atom] | -0.771 |
