Structure info | |
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Layer group | p2_1/m11 |
Layer group number | 15 |
Structure origin | Lyngby22_LDP |
Stability | |
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Energy above convex hull [eV/atom] | 0.000 |
Heat of formation [eV/atom] | -0.823 |
Dynamically stable | Yes |
Basic properties | |
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Magnetic state | NM |
Band gap [eV] | 0.000 |
Nb4S12 (4NbS3-1) | |
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Heat of formation [eV/atom] | -0.82 |
Energy above convex hull [eV/atom] | 0.00 |
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 |
Cij (N/m) | xx | yy | xy |
xx | 124.02 | 26.59 | 0.00 |
yy | 22.43 | 99.55 | 0.00 |
xy | 0.00 | 0.00 | 76.37 |
Stiffness tensor eigenvalues | |
Eigenvalue 0 | 76.37 N/m |
Eigenvalue 1 | 84.47 N/m |
Eigenvalue 2 | 139.10 N/m |
Property | Value |
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Minimum eigenvalue of Hessian [eV/Ų] | -0.00 |
Miscellaneous details | |
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Unique ID | 4NbS3-1 |
Number of atoms | 16 |
Number of species | 2 |
Formula | Nb4S12 |
Reduced formula | NbS3 |
Stoichiometry | AB3 |
Unit cell area [Å2] | 38.872 |
Original file-system folder | /home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB3/NbS3/Nb4S12-6bac7e8b92ad |
Old uid | Nb4S12-d6a487565371 |
Inversion symmetry | Yes |
Layer group | p2_1/m11 |
Layer group number | 15 |
Structure origin | Lyngby22_LDP |
Band gap [eV] | 0.000 |
Miscellaneous details | |
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gap_dir | 0.000 |
gap_dir_nosoc | 0.000 |
Vacuum level [eV] | 2.660 |
Fermi level [eV] | -3.018 |
minhessianeig | -0.000 |
Dynamically stable | Yes |
Energy [eV] | -103.407 |
Magnetic state | NM |
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] | 0.000 |
Heat of formation [eV/atom] | -0.823 |