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NbCr3S8

Alexandria ALEX

Alex-ID: agm005258358 · Space group: R-3m (#166)

Basic Information

Formula
NbCr3S8
Alex-ID
agm005258358
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.15
ų
Cell a
6.7389
Å
Cell b
6.7389
Å
Cell c
6.7389
Å
α angle
61.60
°
β angle
61.60
°
γ angle
61.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCr3S8
Nb
1.00 · 8.3%
Cr
3.00 · 25.0%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1288
eV/atom
Formation energy
-1.0795
eV/atom
Corrected total energy
-84.9129
eV
Raw total energy
-79.6052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
7.1693
Total magnetisation
6.9677
μB

Additional Information

Prototype ID

AB3C8_22_spg166

Decomposition

Nb4CrS8 NbS3 CrS2

Computed at

2023-05-06 10:55:05.694107

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258358).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005258358
data_agm005258358
_cell_length_a     6.73888
_cell_length_b     6.73888
_cell_length_c     6.73888
_cell_angle_alpha  61.59791
_cell_angle_beta   61.59791
_cell_angle_gamma  61.59791
_cell_volume       224.15219
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  S1 S 0.24504 0.74816 0.24504 1.00000
  S2 S 0.75496 0.75496 0.25184 1.00000
  S3 S 0.25184 0.75496 0.75496 1.00000
  S4 S 0.74516 0.74516 0.74516 1.00000
  S5 S 0.74816 0.24504 0.24504 1.00000
  S6 S 0.25484 0.25484 0.25484 1.00000
  S7 S 0.75496 0.25184 0.75496 1.00000
  S8 S 0.24504 0.24504 0.74816 1.00000
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