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) | |
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Heat of formation [eV/atom] | -1.13 |
Energy above convex hull [eV/atom] | 0.12 |
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 |
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 | |
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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 |