| Structure info | |
|---|---|
| Layer group | p2_1/m11 |
| Layer group number | 15 |
| Structure origin | original03-18 |
| Stability | |
|---|---|
| Energy above convex hull [eV/atom] | 0.122 |
| Heat of formation [eV/atom] | -1.128 |
| Dynamically stable | No |
| Basic properties | |
|---|---|
| Magnetic | No |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| Band gap (PBE) [eV] | 0.000 |
| Symmetries | |
|---|---|
| 2D Bravais type | Rectangular (op) |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| Space group number (bulk in AA-stacking) | 11 |
| Space group (bulk in AA-stacking) | P2_1/m |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Structure data | |
|---|---|
| Formula | Nb2Cl4 |
| Stoichiometry | AB2 |
| Number of atoms | 6 |
| Unit cell area [Å2] | 19.498 |
| Thickness [Å] | 3.591 |
| Nb2Cl4 (2NbCl2-1) | |
|---|---|
| Heat of formation [eV/atom] | -1.13 |
| Energy above convex hull [eV/atom] | 0.12 |
| Monolayers from C2DB | |
|---|---|
| Nb3Cl8 (1Nb3Cl8-1) | -1.35 eV/atom |
| Nb2Cl6 (2NbCl3-1) | -1.22 eV/atom |
| Nb2Cl6 (2NbCl3-2) | -1.19 eV/atom |
| NbCl4 (1NbCl4-1) | -1.16 eV/atom |
| Nb2Cl4, (2NbCl2-1) | -1.13 eV/atom |
| NbCl2 (1NbCl2-1) | -1.06 eV/atom |
| NbCl2 (1NbCl2-2) | -0.96 eV/atom |
| NbCl2 (1NbCl2-3) | -0.76 eV/atom |
| Nb2Cl2 (2ClNb-1) | -0.17 eV/atom |
| Nb2Cl2 (2ClNb-2) | -0.10 eV/atom |
| Minimum eigenvalue of Hessian [eV/Ų] | -1.75 |
| Cij (N/m) | xx | yy | xy |
| xx | 42.01 | 27.99 | -0.00 |
| yy | 35.78 | 62.92 | 0.00 |
| xy | 0.00 | 0.00 | 48.07 |
| Stiffness tensor eigenvalues | |
| Eigenvalue 0 | 19.14 N/m |
| Eigenvalue 1 | 48.07 N/m |
| Eigenvalue 2 | 85.80 N/m |
| Properties [eV] | |
|---|---|
| Band gap | 0.000 |
| Direct band gap | 0.000 |
| Vacuum level shift | 0.000 |
| Fermi level wrt. vacuum | -3.399 |
| Atom No. | Chemical symbol | Charges [|e|] |
|---|---|---|
| 0 | Nb | 1.26 |
| 1 | Cl | -0.61 |
| 2 | Cl | -0.61 |
| 3 | Nb | 1.26 |
| 4 | Cl | -0.65 |
| 5 | Cl | -0.65 |
| Properties | |
|---|---|
| Interband polarizability (x) [Å] | 4.498 |
| Interband polarizability (y) [Å] | 3.103 |
| Interband polarizability (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 1.695 |
| Plasma frequency (y) [eV Å0.5] | 7.114 |
| Miscellaneous details | |
|---|---|
| Unique ID | 2NbCl2-1 |
| Number of atoms | 6 |
| Number of species | 2 |
| Formula | Nb2Cl4 |
| Reduced formula | NbCl2 |
| Stoichiometry | AB2 |
| Unit cell area [Å2] | 19.498 |
| Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbCl2/Nb2Cl4-2da21a5c4cbf |
| Old uid | Nb2Cl4-2da21a5c4cbf |
| Space group (bulk in AA-stacking) | P2_1/m |
| Space group number (bulk in AA-stacking) | 11 |
| Point group | 2/m |
| Inversion symmetry | Yes |
| Layer group number | 15 |
| Layer group | p2_1/m11 |
| 2D Bravais type | Rectangular (op) |
| Thickness [Å] | 3.591 |
| Structure origin | original03-18 |
| Band gap [eV] | 0.000 |
| Direct band gap [eV] | 0.000 |
| Miscellaneous details | |
|---|---|
| gap_dir_nosoc | 0.000 |
| Vacuum level [eV] | 3.902 |
| Fermi level wrt. vacuum [eV] | -3.399 |
| Vacuum level shift [eV] | 0.000 |
| Out-of-plane dipole [e Å/unit cell] | 0.000 |
| minhessianeig | -1.746 |
| Dynamically stable | No |
| Interband polarizability (x) [Å] | 4.498 |
| Interband polarizability (y) [Å] | 3.103 |
| Interband polarizability (z) [Å] | 0.352 |
| Plasma frequency (x) [eV Å0.5] | 1.695 |
| Plasma frequency (y) [eV Å0.5] | 7.114 |
| Energy [eV] | -34.561 |
| Magnetic | No |
| 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] | 0.122 |
| Heat of formation [eV/atom] | -1.128 |
