Structure info | |
---|---|
Layer group | p-62m |
Layer group number | 79 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.152 |
Heat of formation [eV/atom] | -1.185 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | No |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Hexagonal (hp) |
Layer group number | 79 |
Layer group | p-62m |
Space group number (bulk in AA-stacking) | 189 |
Space group (bulk in AA-stacking) | P-62m |
Point group | -6m2 |
Inversion symmetry | No |
Structure data | |
---|---|
Formula | Nb2Cl6 |
Stoichiometry | AB3 |
Number of atoms | 8 |
Unit cell area [Å2] | 29.542 |
Thickness [Å] | 3.152 |
Nb2Cl6 (2NbCl3-2) | |
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Heat of formation [eV/atom] | -1.19 |
Energy above convex hull [eV/atom] | 0.15 |
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] | -0.48 |
Cij (N/m) | xx | yy | xy |
xx | 25.43 | 19.58 | 0.04 |
yy | 20.25 | 25.26 | 0.05 |
xy | -0.00 | -0.00 | 4.33 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 4.33 N/m |
Eigenvalue 1 | 5.43 N/m |
Eigenvalue 2 | 45.25 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -4.807 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 1.68 |
1 | Nb | 1.68 |
2 | Cl | -0.56 |
3 | Cl | -0.56 |
4 | Cl | -0.56 |
5 | Cl | -0.56 |
6 | Cl | -0.56 |
7 | Cl | -0.56 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 12.847 |
Interband polarizability (y) [Å] | 12.847 |
Interband polarizability (z) [Å] | 0.339 |
Plasma frequency (x) [eV Å0.5] | 2.410 |
Plasma frequency (y) [eV Å0.5] | 2.410 |
Miscellaneous details | |
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Unique ID | 2NbCl3-2 |
Number of atoms | 8 |
Number of species | 2 |
Formula | Nb2Cl6 |
Reduced formula | NbCl3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 29.542 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB3/NbCl3/Nb2Cl6-d2b59c212de7 |
Old uid | Nb2Cl6-d2b59c212de7 |
Space group (bulk in AA-stacking) | P-62m |
Space group number (bulk in AA-stacking) | 189 |
Point group | -6m2 |
Inversion symmetry | No |
Layer group number | 79 |
Layer group | p-62m |
2D Bravais type | Hexagonal (hp) |
Thickness [Å] | 3.152 |
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] | 3.453 |
Fermi level wrt. vacuum (PBE) [eV] | -4.807 |
minhessianeig | -0.479 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 12.847 |
Interband polarizability (y) [Å] | 12.847 |
Interband polarizability (z) [Å] | 0.339 |
Plasma frequency (x) [eV Å0.5] | 2.410 |
Plasma frequency (y) [eV Å0.5] | 2.410 |
Energy [eV] | -40.845 |
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] | 0.152 |
Heat of formation [eV/atom] | -1.185 |