Structure info | |
---|---|
Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | original03-18 |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.763 |
Heat of formation [eV/atom] | -0.174 |
Dynamically stable | No |
Basic properties | |
---|---|
Magnetic | Yes |
Band gap (PBE) [eV] | 0.000 |
Symmetries | |
---|---|
2D Bravais type | Square (tp) |
Layer group number | 64 |
Layer group | p4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Space group (bulk in AA-stacking) | P4/nmm |
Point group | 4/mmm |
Inversion symmetry | Yes |
Structure data | |
---|---|
Formula | Cl2Nb2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 15.357 |
Thickness [Å] | 3.340 |
Cl2Nb2 (2ClNb-1) | |
---|---|
Heat of formation [eV/atom] | -0.17 |
Energy above convex hull [eV/atom] | 0.76 |
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] | -3.15 |
Cij (N/m) | xx | yy | xy |
xx | 39.21 | 105.67 | -0.00 |
yy | 105.62 | 39.32 | -0.00 |
xy | 0.00 | 0.00 | 110.36 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | -66.38 N/m |
Eigenvalue 1 | 110.36 N/m |
Eigenvalue 2 | 144.91 N/m |
Property | Value |
---|---|
Total magnetic moment [μB] | 0.584 |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.210 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.210 |
Heisenberg model | Value |
---|---|
Nearest neighbor exchange coupling [meV] | 8.820 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Anisotropic exchange (out-of-plane) [meV] | -0.156 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 4 |
Atom index | Atom type | Local spin magnetic moment (μB) | Local orbital magnetic moment (μB) |
---|---|---|---|
0 | Cl | -0.001 | 0.001 |
1 | Cl | -0.001 | 0.001 |
2 | Nb | 0.205 | -0.046 |
3 | Nb | 0.205 | -0.046 |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.143 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Cl | -0.69 |
1 | Cl | -0.69 |
2 | Nb | 0.69 |
3 | Nb | 0.69 |
Properties | |
---|---|
Interband polarizability (x) [Å] | 14.995 |
Interband polarizability (y) [Å] | 14.995 |
Interband polarizability (z) [Å] | 2.605 |
Plasma frequency (x) [eV Å0.5] | 7.303 |
Plasma frequency (y) [eV Å0.5] | 7.303 |
Miscellaneous details | |
---|---|
Unique ID | 2ClNb-1 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Cl2Nb2 |
Reduced formula | ClNb |
Stoichiometry | AB |
Unit cell area [Å2] | 15.357 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/ClNb/Cl2Nb2-180f06e796b4 |
Old uid | Cl2Nb2-180f06e796b4 |
Space group (bulk in AA-stacking) | P4/nmm |
Space group number (bulk in AA-stacking) | 129 |
Point group | 4/mmm |
Inversion symmetry | Yes |
Layer group number | 64 |
Layer group | p4/nmm |
2D Bravais type | Square (tp) |
Thickness [Å] | 3.340 |
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] | 3.456 |
Miscellaneous details | |
---|---|
Fermi level wrt. vacuum (PBE) [eV] | -3.143 |
minhessianeig | -3.146 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 14.995 |
Interband polarizability (y) [Å] | 14.995 |
Interband polarizability (z) [Å] | 2.605 |
Plasma frequency (x) [eV Å0.5] | 7.303 |
Plasma frequency (y) [eV Å0.5] | 7.303 |
Energy [eV] | -24.920 |
Magnetic | Yes |
Total magnetic moment [μB] | 0.584 |
Spin axis | y |
Magnetic anisotropy energy, xz [meV/unit cell] | 0.210 |
Magnetic anisotropy energy, yz [meV/unit cell] | 0.210 |
Nearest neighbor exchange coupling [meV] | 8.820 |
Anisotropic exchange (out-of-plane) [meV] | -0.156 |
Single-ion anisotropy (out-of-plane) [meV] | 0.000 |
Maximum value of Sz at magnetic sites | 0.500 |
Number of nearest neighbors | 4 |
Energy above convex hull [eV/atom] | 0.763 |
Heat of formation [eV/atom] | -0.174 |