Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.190 |
Heat of formation [eV/atom] | -1.060 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 72 |
Layer group | p-3m1 |
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 | NbCl2 |
Stoichiometry | AB2 |
Number of atoms | 3 |
Unit cell area [Å2] | 8.850 |
Thickness [Å] | 3.501 |
NbCl2 (1NbCl2-1) | |
---|---|
Heat of formation [eV/atom] | -1.06 |
Energy above convex hull [eV/atom] | 0.19 |
Monolayers from C2DB | |
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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 |
Cl2Nb2 (2ClNb-1) | -0.17 eV/atom |
Cl2Nb2 (2ClNb-2) | -0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -3.84 |
Cij (N/m) | xx | yy | xy |
xx | 85.51 | 35.56 | 0.01 |
yy | 34.76 | 85.50 | 0.00 |
xy | 0.00 | 0.00 | 49.56 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 49.56 N/m |
Eigenvalue 1 | 50.35 N/m |
Eigenvalue 2 | 120.66 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.053 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 1.26 |
1 | Cl | -0.63 |
2 | Cl | -0.63 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 20.200 |
Interband polarizability (y) [Å] | 20.200 |
Interband polarizability (z) [Å] | 0.379 |
Plasma frequency (x) [eV Å0.5] | 9.645 |
Plasma frequency (y) [eV Å0.5] | 9.645 |
Miscellaneous details | |
---|---|
Unique ID | 1NbCl2-1 |
Number of atoms | 3 |
Number of species | 2 |
Formula | NbCl2 |
Reduced formula | NbCl2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 8.850 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB2/NbCl2/NbCl2-ab7e1153d515 |
Old uid | NbCl2-ab7e1153d515 |
Space group (bulk in AA-stacking) | P-3m1 |
Space group number (bulk in AA-stacking) | 164 |
Point group | -3m |
Inversion symmetry | Yes |
Layer group number | 72 |
Layer group | p-3m1 |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.501 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 4.333 |
Fermi level wrt. vacuum (PBE) [eV] | -4.053 |
minhessianeig | -3.836 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 20.200 |
Interband polarizability (y) [Å] | 20.200 |
Interband polarizability (z) [Å] | 0.379 |
Plasma frequency (x) [eV Å0.5] | 9.645 |
Plasma frequency (y) [eV Å0.5] | 9.645 |
Energy [eV] | -17.075 |
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] | 0.190 |
Heat of formation [eV/atom] | -1.060 |