Structure info | |
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Layer group | p-3m1 |
Layer group number | 72 |
Structure origin | original03-18 |
Stability | |
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Energy above convex hull [eV/atom] | 0.560 |
Heat of formation [eV/atom] | -0.485 |
Dynamically stable | No |
Basic properties | |
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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 | |
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Formula | Nb2S2 |
Stoichiometry | AB |
Number of atoms | 4 |
Unit cell area [Å2] | 9.094 |
Thickness [Å] | 5.724 |
Nb2S2 (2NbS-5) | |
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Heat of formation [eV/atom] | -0.49 |
Energy above convex hull [eV/atom] | 0.56 |
Monolayers from C2DB | |
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Nb7S12 (1Nb7S12-1) | -1.17 eV/atom |
Nb8S12 (4Nb2S3-1) | -1.17 eV/atom |
Nb9S12 (3Nb3S4-1) | -1.13 eV/atom |
Nb7S12 (1Nb7S12-2) | -1.10 eV/atom |
NbS2 (1NbS2-1) | -1.08 eV/atom |
Nb4S6 (2Nb2S3-1) | -1.05 eV/atom |
NbS2 (1NbS2-2) | -1.05 eV/atom |
Nb8S12 (4Nb2S3-2) | -1.05 eV/atom |
Nb4S12 (4NbS3-1) | -0.82 eV/atom |
Nb4S12 (4NbS3-2) | -0.82 eV/atom |
Nb2S6 (2NbS3-1) | -0.80 eV/atom |
Nb2S2 (2NbS-1) | -0.77 eV/atom |
Nb2S2 (2NbS-2) | -0.72 eV/atom |
S2Nb4 (2SNb2-1) | -0.69 eV/atom |
NbS2 (1NbS2-3) | -0.68 eV/atom |
Nb2S2 (2NbS-3) | -0.64 eV/atom |
Nb2S2 (2NbS-4) | -0.57 eV/atom |
Nb2S2, (2NbS-5) | -0.49 eV/atom |
Nb2S2 (2NbS-6) | -0.47 eV/atom |
S2 (2S-1) | 0.45 eV/atom |
S2 (2S-2) | 0.62 eV/atom |
Minimum eigenvalue of Hessian [eV/Ų] | -1.21 |
Cij (N/m) | xx | yy | xy |
xx | 144.68 | 34.26 | 0.02 |
yy | 35.18 | 144.51 | 0.04 |
xy | 0.13 | 3.02 | 67.04 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 67.04 N/m |
Eigenvalue 1 | 109.88 N/m |
Eigenvalue 2 | 179.31 N/m |
Key values [eV] | |
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Band gap (PBE) | 0.000 |
Direct band gap (PBE) | 0.000 |
Fermi level wrt. vacuum (PBE) | -5.061 |
Atom No. | Chemical symbol | Charges [|e|] |
---|---|---|
0 | Nb | 0.84 |
1 | S | -0.81 |
2 | S | -0.81 |
3 | Nb | 0.78 |
Properties | |
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Interband polarizability (x) [Å] | 47.787 |
Interband polarizability (y) [Å] | 47.734 |
Interband polarizability (z) [Å] | 0.595 |
Plasma frequency (x) [eV Å0.5] | 4.669 |
Plasma frequency (y) [eV Å0.5] | 4.679 |
Miscellaneous details | |
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Unique ID | 2NbS-5 |
Number of atoms | 4 |
Number of species | 2 |
Formula | Nb2S2 |
Reduced formula | NbS |
Stoichiometry | AB |
Unit cell area [Å2] | 9.094 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree/AB/NbS/Nb2S2-08e1b8d03139 |
Old uid | Nb2S2-08e1b8d03139 |
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) |
Thickness [Å] | 5.724 |
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] | 5.553 |
Fermi level wrt. vacuum (PBE) [eV] | -5.061 |
minhessianeig | -1.214 |
Dynamically stable | No |
Interband polarizability (x) [Å] | 47.787 |
Interband polarizability (y) [Å] | 47.734 |
Interband polarizability (z) [Å] | 0.595 |
Plasma frequency (x) [eV Å0.5] | 4.669 |
Plasma frequency (y) [eV Å0.5] | 4.679 |
Energy [eV] | -30.750 |
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] | 0.560 |
Heat of formation [eV/atom] | -0.485 |