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Nb2CrS6

Alexandria ALEX

Alex-ID: agm005757309 · Space group: C2/m (#12)

Basic Information

Formula
Nb2CrS6
Alex-ID
agm005757309
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.77
ų
Cell a
3.3907
Å
Cell b
7.6804
Å
Cell c
8.4571
Å
α angle
113.70
°
β angle
101.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CrS6
Nb
2.00 · 22.2%
Cr
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0480
eV/atom
Formation energy
-1.3084
eV/atom
Corrected total energy
-66.3036
eV
Raw total energy
-62.3228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
3.3002
Total magnetisation
2.4173
μB

Additional Information

Prototype ID

AB2C6_1810_spg12

Decomposition

Nb4CrS8 NbS3 CrS2

Computed at

2023-07-09 16:29:32.015428

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: agm005757309).

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 agm005757309
data_agm005757309
_cell_length_a     3.39067
_cell_length_b     7.68044
_cell_length_c     8.45713
_cell_angle_alpha  113.70096
_cell_angle_beta   101.56400
_cell_angle_gamma  90.00000
_cell_volume       196.77125
_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 0.84419 0.67916 0.68837 1.00000
  Nb2 Nb 0.15581 0.32084 0.31163 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  S1 S 0.34409 0.91359 0.68819 1.00000
  S2 S 0.99931 0.22078 0.99863 1.00000
  S3 S 0.67369 0.56984 0.34738 1.00000
  S4 S 0.00069 0.77922 0.00137 1.00000
  S5 S 0.65591 0.08641 0.31181 1.00000
  S6 S 0.32631 0.43016 0.65262 1.00000
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