Structure info
Layer group p2_1/m11
Layer group number 15
Structure origin Lyngby22_LDP
Stability
Energy above convex hull [eV/atom] 0.000
Heat of formation [eV/atom] -0.823
Dynamically stable Yes
Basic properties
Magnetic No
Band gap [eV] 0.000
XYZ CIF JSON
Axis x [Å] y [Å] z [Å] Periodic
1 3.396 0.000 0.000 Yes
2 -0.000 11.448 0.000 Yes
3 -0.000 -0.000 36.862 No
Lengths [Å] 3.396 11.448 36.862
Angles [°] 90.000 90.000 90.000

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 Nb4S12
Stoichiometry AB3
Number of atoms 16
Unit cell area [Å2] 38.872
Thickness [Å] 6.621

Nb4S12 (4NbS3-1)
Heat of formation [eV/atom] -0.82
Energy above convex hull [eV/atom] 0.00
Monolayers from C2DB
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
Bulk crystals from OQMD123
Nb6S8 -1.18 eV/atom
NbS2 -1.08 eV/atom
Nb4S12 -0.81 eV/atom
Nb21S8 -0.61 eV/atom
Nb 0.00 eV/atom
S48 0.00 eV/atom

AB3/4NbS3/1/phonon_bs.png
Minimum eigenvalue of Hessian [eV/Ų] -0.00

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

DOS BZ

AB3/4NbS3/1/fermi_surface.png

Miscellaneous details
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
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] 6.621
Miscellaneous details
Structure origin Lyngby22_LDP
Band gap [eV] 0.000
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 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] 0.000
Heat of formation [eV/atom] -0.823