| Structure info | |
|---|---|
| Layer group | c2/m11 |
| Layer group number | 18 |
| Structure origin | Lyngby22_LDP |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.038 |
| Heat of formation [eV/atom] | -0.868 |
| Dynamically stable | Yes |
| Basic properties | |
|---|---|
| Magnetic | No |
| Band gap (PBE) [eV] | 0.005 |
| 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 | Nb4Se6 |
| Stoichiometry | A2B3 |
| Number of atoms | 10 |
| Unit cell area [Å2] | 33.793 |
| Thickness [Å] | 4.709 |
| Nb4Se6 (2Nb2Se3-1) | |
|---|---|
| Heat of formation [eV/atom] | -0.87 |
| Energy above convex hull [eV/atom] | 0.04 |
| 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 |
| Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
| Cij (N/m) | xx | yy | xy |
| xx | 121.07 | 14.97 | 0.01 |
| yy | 15.97 | 124.70 | 0.01 |
| xy | 0.00 | 0.00 | 72.93 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 72.93 N/m |
| Eigenvalue 1 | 107.32 N/m |
| Eigenvalue 2 | 138.45 N/m |
| Key values [eV] | |
|---|---|
| Band gap (PBE) | 0.005 |
| Direct band gap (PBE) | 0.140 |
| Valence band maximum wrt. vacuum (PBE) | -4.955 |
| Conduction band minimum wrt. vacuum (PBE) | -4.950 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2Nb2Se3-1 |
| Number of atoms | 10 |
| Number of species | 2 |
| Formula | Nb4Se6 |
| Reduced formula | Nb2Se3 |
| Stoichiometry | A2B3 |
| Unit cell area [Å2] | 33.793 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/A2B3/Nb2Se3/Nb4Se6-d2eb2421cf0d |
| Old uid | Nb4Se6-f90ce2acb43f |
| 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] | 4.709 |
| Structure origin | Lyngby22_LDP |
| Miscellaneous details | |
|---|---|
| Band gap (PBE) [eV] | 0.005 |
| Direct band gap (PBE) [eV] | 0.140 |
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 2.345 |
| Fermi level wrt. vacuum (PBE) [eV] | -4.953 |
| Valence band maximum wrt. vacuum (PBE) [eV] | -4.955 |
| Conduction band minimum wrt. vacuum (PBE) [eV] | -4.950 |
| minhessianeig | -0.000 |
| Dynamically stable | Yes |
| Energy [eV] | -70.884 |
| 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] | 0.038 |
| Heat of formation [eV/atom] | -0.868 |
