| Structure info | |
|---|---|
| Layer group | p-3m1 |
| Layer group number | 72 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.055 |
| Heat of formation [eV/atom] | -1.127 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Hexagonal (hp) |
| Layer group number | 72 |
| Layer group | p-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb9S12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 28.266 |
| Thickness [Å] | 9.787 |
| Nb9S12 (3Nb3S4-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.13 |
| Energy above convex hull [eV/atom] | 0.06 |
| Monolayers from C2DB | |
|---|---|
| Nb7S12 (1Nb7S12-1) | -1.17 eV/atom |
| Nb8S12 (4Nb2S3-1) | -1.17 eV/atom |
| Nb9S12, (3Nb3S4-1) | -1.13 eV/atom |
| Nb7S12 (1Nb7S12-2) | -1.10 eV/atom |
| NbS2 (1NbS2-1) | -1.08 eV/atom |
| Nb4S6 (2Nb2S3-1) | -1.05 eV/atom |
| NbS2 (1NbS2-2) | -1.05 eV/atom |
| Nb8S12 (4Nb2S3-2) | -1.05 eV/atom |
| Nb4S12 (4NbS3-1) | -0.82 eV/atom |
| Nb4S12 (4NbS3-2) | -0.82 eV/atom |
| Nb2S6 (2NbS3-1) | -0.80 eV/atom |
| Nb2S2 (2NbS-1) | -0.77 eV/atom |
| Nb2S2 (2NbS-2) | -0.72 eV/atom |
| S2Nb4 (2SNb2-1) | -0.69 eV/atom |
| NbS2 (1NbS2-3) | -0.68 eV/atom |
| Nb2S2 (2NbS-3) | -0.64 eV/atom |
| Nb2S2 (2NbS-4) | -0.57 eV/atom |
| Nb2S2 (2NbS-5) | -0.49 eV/atom |
| Nb2S2 (2NbS-6) | -0.47 eV/atom |
| S2 (2S-1) | 0.45 eV/atom |
| S2 (2S-2) | 0.62 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 267.61 | 70.49 | 0.42 |
| yy | 70.41 | 267.47 | -0.01 |
| xy | -0.02 | -0.03 | 196.85 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 196.83 N/m |
| Eigenvalue 1 | 197.10 N/m |
| Eigenvalue 2 | 337.99 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.665 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.38 |
| 1 | S | -1.22 |
| 2 | S | -0.77 |
| 3 | Nb | 1.38 |
| 4 | S | -1.22 |
| 5 | S | -0.77 |
| 6 | Nb | 1.35 |
| 7 | S | -1.22 |
| 8 | S | -0.77 |
| 9 | Nb | 1.35 |
| 10 | S | -1.22 |
| 11 | S | -0.77 |
| 12 | Nb | 1.38 |
| 13 | S | -1.22 |
| 14 | S | -0.77 |
| 15 | Nb | 1.38 |
| 16 | S | -1.22 |
| 17 | S | -0.77 |
| 18 | Nb | 1.24 |
| 19 | Nb | 1.23 |
| 20 | Nb | 1.24 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Nb3S4-1 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Nb9S12 |
| Reduced formula | Nb3S4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 28.266 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Nb3S4/Nb9S12-69792adfdb40 |
| Old uid | Nb9S12-35711f1807d6 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group number | 72 |
| Layer group | p-3m1 |
| 2D Bravais type | Hexagonal (hp) |
| Miscellaneous details | |
|---|---|
| Thickness [Å] | 9.787 |
| Structure origin | Americo23_ic |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 7.244 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.665 |
| Dynamically stable | Unknown |
| Energy [eV] | -165.548 |
| 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] | 0.055 |
| Heat of formation [eV/atom] | -1.127 |
