Structure info | |
---|---|
Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.839 |
Heat of formation [eV/atom] | -0.098 |
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 | Cl2Nb2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 13.938 |
Thickness [Å] | 3.891 |
Cl2Nb2 (2ClNb-2) | |
---|---|
Heat of formation [eV/atom] | -0.10 |
Energy above convex hull [eV/atom] | 0.84 |
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 |
Cl2Nb2 (2ClNb-1) | -0.17 eV/atom |
Cl2Nb2, (2ClNb-2) | -0.10 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -4.94 |
Cij (N/m) | xx | yy | xy |
xx | -15.40 | 110.01 | 0.40 |
yy | 110.20 | -15.71 | -0.79 |
xy | -0.07 | 0.08 | -128.53 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -128.50 N/m |
Eigenvalue 1 | -125.69 N/m |
Eigenvalue 2 | 94.55 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.457 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cl | -0.71 |
1 | Cl | -0.71 |
2 | Nb | 0.71 |
3 | Nb | 0.71 |
Miscellaneous details | |
---|---|
Unique ID | 2ClNb-2 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Cl2Nb2 |
Reduced formula | ClNb |
Stoichiometry | AB |
Unit cell area [Å2] | 13.938 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-681838ff9640 |
Old uid | Cl2Nb2-681838ff9640 |
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) |
Miscellaneous details | |
---|---|
Thickness [Å] | 3.891 |
Structure origin | original03-18 |
Band gap (PBE) [eV] | 0.000 |
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.727 |
Fermi level wrt. vacuum (PBE) [eV] | -3.457 |
minhessianeig | -4.944 |
Dynamically stable | No |
Energy [eV] | -24.615 |
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] | 0.839 |
Heat of formation [eV/atom] | -0.098 |