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Cr4InCuS8

Alexandria ALEX

Alex-ID: agm005249135 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cr4InCuS8
Alex-ID
agm005249135
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
259.72
ų
Cell a
7.2323
Å
Cell b
7.2323
Å
Cell c
7.2323
Å
α angle
58.73
°
β angle
58.73
°
γ angle
58.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4InCuS8
Cr
4.00 · 28.6%
In
1.00 · 7.1%
Cu
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.9533
eV/atom
Corrected total energy
-91.7889
eV
Raw total energy
-86.4812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0707
eV
DOS at Fermi level
5.6705
Total magnetisation
12.0008
μB

Additional Information

Prototype ID

ABC4D8_94_spg160

Decomposition

Cr4InCuS8

Computed at

2023-05-06 21:06:53.217971

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: agm005249135).

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 agm005249135
data_agm005249135
_cell_length_a     7.23229
_cell_length_b     7.23229
_cell_length_c     7.23229
_cell_angle_alpha  58.72867
_cell_angle_beta   58.72867
_cell_angle_gamma  58.72867
_cell_volume       259.72366
_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
  Cr1 Cr 0.62795 0.62795 0.62795 1.00000
  Cr2 Cr 0.00326 0.00326 0.49128 1.00000
  Cr3 Cr 0.00326 0.49128 0.00326 1.00000
  Cr4 Cr 0.49128 0.00326 0.00326 1.00000
  In1 In 0.00282 0.00282 0.00282 1.00000
  Cu1 Cu 0.37244 0.37244 0.37244 1.00000
  S1 S 0.25516 0.25516 0.76725 1.00000
  S2 S 0.25516 0.76725 0.25516 1.00000
  S3 S 0.76725 0.25516 0.25516 1.00000
  S4 S 0.24134 0.24134 0.24134 1.00000
  S5 S 0.74467 0.74467 0.23095 1.00000
  S6 S 0.74467 0.23095 0.74467 1.00000
  S7 S 0.23095 0.74467 0.74467 1.00000
  S8 S 0.75980 0.75980 0.75980 1.00000
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