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Cr8Fe3CuS16

Alexandria ALEX

Alex-ID: agm005276003 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cr8Fe3CuS16
Alex-ID
agm005276003
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
492.88
ų
Cell a
12.1786
Å
Cell b
12.1786
Å
Cell c
12.1786
Å
α angle
33.60
°
β angle
33.60
°
γ angle
33.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr8Fe3CuS16
Cr
8.00 · 28.6%
Fe
3.00 · 10.7%
Cu
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.9528
eV/atom
Corrected total energy
-199.2531
eV
Raw total energy
-188.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.7225
Total magnetisation
34.4856
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Cr2CuS4 FeS Cr2S3

Computed at

2024-10-08 21:23:48

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: agm005276003).

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 agm005276003
data_agm005276003
_cell_length_a     12.17864
_cell_length_b     12.17864
_cell_length_c     12.17864
_cell_angle_alpha  33.60457
_cell_angle_beta   33.60457
_cell_angle_gamma  33.60457
_cell_volume       492.88171
_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 0.56518 0.06053 0.56518 1.00000
  Cr2 Cr 0.06279 0.55986 0.06279 1.00000
  Cr3 Cr 0.06053 0.56518 0.56518 1.00000
  Cr4 Cr 0.55986 0.06279 0.06279 1.00000
  Cr5 Cr 0.81060 0.81060 0.81060 1.00000
  Cr6 Cr 0.31295 0.31295 0.31295 1.00000
  Cr7 Cr 0.56518 0.56518 0.06053 1.00000
  Cr8 Cr 0.06279 0.06279 0.55986 1.00000
  Fe1 Fe 0.62515 0.62515 0.62515 1.00000
  Fe2 Fe 0.00006 0.00006 0.00006 1.00000
  Fe3 Fe 0.50019 0.50019 0.50019 1.00000
  Cu1 Cu 0.12516 0.12516 0.12516 1.00000
  S1 S 0.20021 0.66742 0.20021 1.00000
  S2 S 0.69963 0.16577 0.69963 1.00000
  S3 S 0.66742 0.20021 0.20021 1.00000
  S4 S 0.16577 0.69963 0.69963 1.00000
  S5 S 0.43381 0.43381 0.43381 1.00000
  S6 S 0.93314 0.93314 0.93314 1.00000
  S7 S 0.20021 0.20021 0.66742 1.00000
  S8 S 0.69963 0.69963 0.16577 1.00000
  S9 S 0.92571 0.45658 0.92571 1.00000
  S10 S 0.42517 0.95801 0.42517 1.00000
  S11 S 0.45658 0.92571 0.92571 1.00000
  S12 S 0.95801 0.42517 0.42517 1.00000
  S13 S 0.69168 0.69168 0.69168 1.00000
  S14 S 0.19172 0.19172 0.19172 1.00000
  S15 S 0.92571 0.92571 0.45658 1.00000
  S16 S 0.42517 0.42517 0.95801 1.00000
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