| Structure info | |
|---|---|
| Layer group | ? |
| Layer group number | -1 |
| Structure origin | Americo23_ic |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.096 |
| Heat of formation [eV/atom] | -0.815 |
| 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) | 164 |
| Space group (bulk in AA-stacking) | P-3m1 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb9Se12 |
| Stoichiometry | A3B4 |
| Number of atoms | 21 |
| Unit cell area [Å2] | 30.553 |
| Thickness [Å] | 10.376 |
| Nb9Se12 (3Nb3Se4-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.82 |
| Energy above convex hull [eV/atom] | 0.10 |
| 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 | 216.14 | 49.64 | -0.34 |
| yy | 49.88 | 215.80 | -0.42 |
| xy | -0.02 | -0.02 | 163.15 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 163.15 N/m |
| Eigenvalue 1 | 166.21 N/m |
| Eigenvalue 2 | 265.73 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.000 |
| Direct band gap (PBE) | 0.000 |
| Fermi level wrt. vacuum (PBE) | -5.094 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.14 |
| 1 | Se | -1.05 |
| 2 | Se | -0.62 |
| 3 | Nb | 1.14 |
| 4 | Se | -1.05 |
| 5 | Se | -0.62 |
| 6 | Nb | 1.14 |
| 7 | Se | -1.05 |
| 8 | Se | -0.62 |
| 9 | Nb | 1.14 |
| 10 | Se | -1.05 |
| 11 | Se | -0.62 |
| 12 | Nb | 1.14 |
| 13 | Se | -1.05 |
| 14 | Se | -0.62 |
| 15 | Nb | 1.14 |
| 16 | Se | -1.05 |
| 17 | Se | -0.62 |
| 18 | Nb | 1.06 |
| 19 | Nb | 1.06 |
| 20 | Nb | 1.06 |
| Miscellaneous details | |
|---|---|
| Unique ID | 3Nb3Se4-1 |
| Number of atoms | 21 |
| Number of species | 2 |
| Formula | Nb9Se12 |
| Reduced formula | Nb3Se4 |
| Stoichiometry | A3B4 |
| Unit cell area [Å2] | 30.553 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_intercalated/A3B4/Nb3Se4/Nb9Se12-28efa3b1e47f |
| Old uid | Nb9Se12-1c28b2429ffc |
| Space group (bulk in AA-stacking) | P-3m1 |
| Space group number (bulk in AA-stacking) | 164 |
| Point group | -3m |
| Inversion symmetry | Yes |
| Layer group | ? |
| Layer group number | -1 |
| Thickness [Å] | 10.376 |
| 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] | 7.833 |
| Fermi level wrt. vacuum (PBE) [eV] | -5.094 |
| Dynamically stable | Unknown |
| Energy [eV] | -151.851 |
| 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] | 0.096 |
| Heat of formation [eV/atom] | -0.815 |
