| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.075 |
| Heat of formation [eV/atom] | -1.097 |
| Dynamically stable | Unknown |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| Layer group number | -1 |
| Layer group | ? |
| Space group number (bulk in AA-stacking) | 8 |
| Space group (bulk in AA-stacking) | Cm |
| Point group | m |
| Inversion symmetry | No |
| Structure data | |
|---|---|
| Formula | Nb7S12 |
| Stoichiometry | A7B12 |
| Number of atoms | 19 |
| Unit cell area [Å2] | 30.620 |
| Thickness [Å] | 8.962 |
| Nb7S12 (1Nb7S12-2) | |
|---|---|
| Heat of formation [eV/atom] | -1.10 |
| Energy above convex hull [eV/atom] | 0.08 |
| 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 | 164.01 | 27.86 | -0.43 |
| yy | 26.97 | 160.24 | -3.78 |
| xy | -1.36 | -3.91 | 132.99 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 131.37 N/m |
| Eigenvalue 1 | 136.08 N/m |
| Eigenvalue 2 | 189.79 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.516 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.57 |
| 1 | S | -1.00 |
| 2 | S | -0.83 |
| 3 | Nb | 1.61 |
| 4 | S | -0.83 |
| 5 | S | -1.04 |
| 6 | Nb | 1.61 |
| 7 | S | -1.00 |
| 8 | S | -0.86 |
| 9 | Nb | 1.62 |
| 10 | S | -0.88 |
| 11 | S | -1.03 |
| 12 | Nb | 1.58 |
| 13 | S | -1.00 |
| 14 | S | -0.86 |
| 15 | Nb | 1.62 |
| 16 | S | -0.84 |
| 17 | S | -1.03 |
| 18 | Nb | 1.59 |
| Miscellaneous details | |
|---|---|
| Unique ID | 1Nb7S12-2 |
| Number of atoms | 19 |
| Number of species | 2 |
| Formula | Nb7S12 |
| Reduced formula | Nb7S12 |
| Stoichiometry | A7B12 |
| Unit cell area [Å2] | 30.620 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A7B12/Nb7S12/Nb7S12-5141a24443f3 |
| Old uid | Nb7S12-ac37c3266968 |
| Space group (bulk in AA-stacking) | Cm |
| Space group number (bulk in AA-stacking) | 8 |
| Point group | m |
| Inversion symmetry | No |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 8.962 |
| Miscellaneous details | |
|---|---|
| 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] | 6.653 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.516 |
| Dynamically stable | Unknown |
| Energy [eV] | -142.069 |
| 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] | 0.075 |
| Heat of formation [eV/atom] | -1.097 |
