| 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] | -0.703 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic state | NM |
| Band gap [eV] | 0.000 |
| Nb4Se12 (4NbSe3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.70 |
| Energy above convex hull [eV/atom] | 0.00 |
| Monolayers from C2DB | |
|---|---|
| Nb7Se12, (1Nb7Se12-1) | -0.90 eV/atom |
| Nb8Se12, (4Nb2Se3-1) | -0.88 eV/atom |
| NbSe2, (1NbSe2-1) | -0.88 eV/atom |
| Nb4Se6, (2Nb2Se3-1) | -0.87 eV/atom |
| Nb7Se12, (1Nb7Se12-2) | -0.85 eV/atom |
| NbSe2, (1NbSe2-2) | -0.85 eV/atom |
| Nb9Se12, (3Nb3Se4-1) | -0.82 eV/atom |
| Nb8Se12, (4Nb2Se3-2) | -0.80 eV/atom |
| Nb9Se12, (3Nb3Se4-2) | -0.75 eV/atom |
| Nb4Se12, (4NbSe3-1) | -0.70 eV/atom |
| Nb2Se6, (2NbSe3-1) | -0.67 eV/atom |
| Se2Nb4, (2SeNb2-1) | -0.55 eV/atom |
| Nb2Se2, (2NbSe-1) | -0.53 eV/atom |
| Nb2Se2, (2NbSe-2) | -0.51 eV/atom |
| Nb2Se2, (2NbSe-3) | -0.46 eV/atom |
| NbSe2, (1NbSe2-3) | -0.44 eV/atom |
| Nb2Se2, (2NbSe-4) | -0.25 eV/atom |
| Nb2Se2, (2NbSe-5) | -0.23 eV/atom |
| Se2, (2Se-1) | 0.21 eV/atom |
| Se2, (2Se-2) | 0.29 eV/atom |
| Cij (N/m) | xx | yy | xy |
| xx | 99.41 | 18.61 | -0.00 |
| yy | 17.97 | 96.55 | 0.00 |
| xy | 0.00 | 0.00 | 65.78 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 65.78 N/m |
| Eigenvalue 1 | 79.64 N/m |
| Eigenvalue 2 | 116.32 N/m |
| Property | Value |
|---|---|
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Miscellaneous details | |
|---|---|
| Unique ID | 4NbSe3-1 |
| Number of atoms | 16 |
| Number of species | 2 |
| Formula | Nb4Se12 |
| Reduced formula | NbSe3 |
| Stoichiometry | AB3 |
| Unit cell area [Å2] | 42.956 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/NbSe3/Nb4Se12-051b067b4966 |
| Magnetic state | NM |
| Spin axis | z |
| Old uid | Nb4Se12-7942a97862a1 |
| 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] | 2.733 |
| Fermi level [eV] | -2.336 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Energy [eV] | -94.350 |
| Energy above convex hull [eV/atom] | 0.000 |
| Heat of formation [eV/atom] | -0.703 |
