| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.123 |
| Heat of formation [eV/atom] | -1.055 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Centered rectangular (oc) |
| Layer group number | 18 |
| Layer group | c2/m11 |
| Space group number (bulk in AA-stacking) | 12 |
| Space group (bulk in AA-stacking) | C2/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb4S6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 31.719 |
| Thickness [Å] | 4.541 |
| Nb4S6 (2Nb2S3-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.05 |
| Energy above convex hull [eV/atom] | 0.12 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 134.41 | 16.01 | 0.00 |
| yy | 17.89 | 139.04 | 0.03 |
| xy | -0.00 | -0.00 | 79.26 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 79.26 N/m |
| Eigenvalue 1 | 119.64 N/m |
| Eigenvalue 2 | 153.81 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.264 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Nb2S3-1 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Nb4S6 |
| Reduced formula | Nb2S3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 31.719 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Nb2S3/Nb4S6-97b3a5e02c55 |
| Old uid | Nb4S6-05795b5aadc6 |
| Space group (bulk in AA-stacking) | C2/m |
| Space group number (bulk in AA-stacking) | 12 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 18 |
| Layer group | c2/m11 |
| 2D Bravais type | Centered rectangular (oc) |
| Thickness [Å] | 4.541 |
| Miscellaneous details | |
|---|---|
| Structure origin | Lyngby22_LDP |
| Band gap (PBE) [eV] | 0.000 |
| Direct band gap (PBE) [eV] | 0.000 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.277 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.264 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Energy [eV] | -76.324 |
| 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] | 0.123 |
| Heat of formation [eV/atom] | -1.055 |
