Structure info | |
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Layer group | p4/nmm |
Layer group number | 64 |
Structure origin | Lyngby22_LDP |
Stability | |
---|---|
Energy above convex hull [eV/atom] | 0.002 |
Heat of formation [eV/atom] | -0.553 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic | No |
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 | |
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Formula | Se2Nb4 |
Stoichiometry | AB2 |
Number of atoms | 6 |
Unit cell area [Å2] | 11.532 |
Thickness [Å] | 7.209 |
Se2Nb4 (2SeNb2-1) | |
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Heat of formation [eV/atom] | -0.55 |
Energy above convex hull [eV/atom] | 0.00 |
Monolayers from C2DB | |
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Nb7Se12 (1Nb7Se12-1) | -0.90 eV/atom |
Nb8Se12 (4Nb2Se3-1) | -0.88 eV/atom |
NbSe2 (1NbSe2-1) | -0.88 eV/atom |
Nb4Se6 (2Nb2Se3-1) | -0.87 eV/atom |
Nb7Se12 (1Nb7Se12-2) | -0.85 eV/atom |
NbSe2 (1NbSe2-2) | -0.85 eV/atom |
Nb9Se12 (3Nb3Se4-1) | -0.82 eV/atom |
Nb8Se12 (4Nb2Se3-2) | -0.80 eV/atom |
Nb9Se12 (3Nb3Se4-2) | -0.75 eV/atom |
Nb4Se12 (4NbSe3-1) | -0.70 eV/atom |
Nb2Se6 (2NbSe3-1) | -0.67 eV/atom |
Se2Nb4, (2SeNb2-1) | -0.55 eV/atom |
Nb2Se2 (2NbSe-1) | -0.53 eV/atom |
Nb2Se2 (2NbSe-2) | -0.51 eV/atom |
Nb2Se2 (2NbSe-3) | -0.46 eV/atom |
NbSe2 (1NbSe2-3) | -0.44 eV/atom |
Nb2Se2 (2NbSe-4) | -0.25 eV/atom |
Nb2Se2 (2NbSe-5) | -0.23 eV/atom |
Se2 (2Se-1) | 0.21 eV/atom |
Se2 (2Se-2) | 0.29 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Cij (N/m) | xx | yy | xy |
xx | 216.72 | 89.75 | -0.00 |
yy | 89.75 | 216.72 | -0.00 |
xy | 0.00 | 0.00 | 159.88 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 126.97 N/m |
Eigenvalue 1 | 159.88 N/m |
Eigenvalue 2 | 306.47 N/m |
Key values [eV] | |
---|---|
Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -3.978 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 0.62 |
1 | Se | -0.86 |
2 | Nb | 0.24 |
3 | Nb | 0.62 |
4 | Se | -0.86 |
5 | Nb | 0.24 |
Properties | |
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Interband polarizability (x) [Å] | 380.497 |
Interband polarizability (y) [Å] | 380.497 |
Interband polarizability (z) [Å] | 0.754 |
Plasma frequency (x) [eV Å0.5] | 10.023 |
Plasma frequency (y) [eV Å0.5] | 10.023 |
Miscellaneous details | |
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Unique ID | 2SeNb2-1 |
Number of atoms | 6 |
Number of species | 2 |
Formula | Se2Nb4 |
Reduced formula | SeNb2 |
Stoichiometry | AB2 |
Unit cell area [Å2] | 11.532 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB2/SeNb2/Se2Nb4-003f0ebfa678 |
Old uid | Se2Nb4-730a732c3bbe |
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] | 7.209 |
Structure origin | Lyngby22_LDP |
Band gap (PBE) [eV] | 0.000 |
Miscellaneous details | |
---|---|
Direct band gap (PBE) [eV] | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 3.866 |
Fermi level wrt. vacuum (PBE) [eV] | -3.978 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Interband polarizability (x) [Å] | 380.497 |
Interband polarizability (y) [Å] | 380.497 |
Interband polarizability (z) [Å] | 0.754 |
Plasma frequency (x) [eV Å0.5] | 10.023 |
Plasma frequency (y) [eV Å0.5] | 10.023 |
Energy [eV] | -51.590 |
Magnetic | No |
Total magnetic moment [μB] | 0.000 |
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] | 0.002 |
Heat of formation [eV/atom] | -0.553 |