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Fe(CuS)2

Alexandria ALEX

Alex-ID: agm005242622 · Space group: F-43m (#216)

Basic Information

Formula
Fe(CuS)2
Alex-ID
agm005242622
Elements
3
Sites
20
Space group
F-43m (#216)
Crystal system
cubic
Volume
316.49
ų
Cell a
7.6494
Å
Cell b
7.6494
Å
Cell c
7.6494
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe(CuS)2
Fe
4.00 · 20.0%
Cu
8.00 · 40.0%
S
8.00 · 40.0%

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-106.9338
eV
Raw total energy
-101.6261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6480
Total magnetisation
13.8118
μB

Additional Information

Prototype ID

AB2C2_1071_spg216

Decomposition

FeS2 Cu

Computed at

2023-05-08 14:16:57.216514

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: agm005242622).

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 agm005242622
data_agm005242622
_cell_length_a     7.64938
_cell_length_b     7.64938
_cell_length_c     7.64938
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       316.49269
_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
  Fe1 Fe 0.62398 0.62398 0.62398 1.00000
  Fe2 Fe 0.12805 0.62398 0.62398 1.00000
  Fe3 Fe 0.62398 0.62398 0.12805 1.00000
  Fe4 Fe 0.62398 0.12805 0.62398 1.00000
  Cu1 Cu 0.89838 0.36721 0.36721 1.00000
  Cu2 Cu 0.11965 0.11965 0.11965 1.00000
  Cu3 Cu 0.36721 0.36721 0.89838 1.00000
  Cu4 Cu 0.36721 0.36721 0.36721 1.00000
  Cu5 Cu 0.36721 0.89838 0.36721 1.00000
  Cu6 Cu 0.64105 0.11965 0.11965 1.00000
  Cu7 Cu 0.11965 0.11965 0.64105 1.00000
  Cu8 Cu 0.11965 0.64105 0.11965 1.00000
  S1 S 0.50788 0.99212 0.50788 1.00000
  S2 S 0.99212 0.99212 0.50788 1.00000
  S3 S 0.99212 0.50788 0.99212 1.00000
  S4 S 0.50788 0.50788 0.99212 1.00000
  S5 S 0.50000 0.50000 0.50000 1.00000
  S6 S 0.99212 0.50788 0.50788 1.00000
  S7 S 0.00000 0.00000 0.00000 1.00000
  S8 S 0.50788 0.99212 0.99212 1.00000
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