| 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] | -0.823 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.000 |
| Nb4S12 (4NbS3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.82 |
| Energy above convex hull [eV/atom] | 0.00 |
| 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 | 124.02 | 26.59 | 0.00 |
| yy | 22.43 | 99.55 | 0.00 |
| xy | 0.00 | 0.00 | 76.37 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 76.37 N/m |
| Eigenvalue 1 | 84.47 N/m |
| Eigenvalue 2 | 139.10 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4NbS3-1 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Nb4S12 |
| Reduced formula | NbS3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 38.872 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/NbS3/Nb4S12-6bac7e8b92ad |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | Nb4S12-d6a487565371 |
| Inversion symmetry | Yes |
| Layer group | p2_1/m11 |
| Miscellaneous details | |
|---|---|
| Layer group number | 15 |
| Structure origin | Lyngby22_LDP |
| Band gap [eV] | 0.000 |
| gap_dir | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.660 |
| Fermi level [eV] | -3.018 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Energy [eV] | -103.407 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.823 |
