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FeCo3(CuS4)2

Alexandria ALEX

Alex-ID: agm040587577 · Space group: R-3m (#166)

Basic Information

Formula
FeCo3(CuS4)2
Alex-ID
agm040587577
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
213.72
ų
Cell a
6.6889
Å
Cell b
6.6889
Å
Cell c
6.6889
Å
α angle
60.44
°
β angle
60.44
°
γ angle
60.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo3(CuS4)2
Fe
1.00 · 7.1%
Co
3.00 · 21.4%
Cu
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.7681
eV/atom
Corrected total energy
-81.9265
eV
Raw total energy
-76.6188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3255
Total magnetisation
1.2010
μB

Additional Information

Prototype ID

AB2C3D8_101_spg2

Decomposition

Co2CuS4 FeS2 Cu

Computed at

2024-09-25 05:18:56.936566

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: agm040587577).

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 agm040587577
data_agm040587577
_cell_length_a     6.68890
_cell_length_b     6.68890
_cell_length_c     6.68890
_cell_angle_alpha  60.43886
_cell_angle_beta   60.43886
_cell_angle_gamma  60.43886
_cell_volume       213.71555
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.87564 0.87564 0.87564 1.00000
  Cu2 Cu 0.12436 0.12436 0.12436 1.00000
  S1 S 0.28698 0.73822 0.73822 1.00000
  S2 S 0.73822 0.28698 0.73822 1.00000
  S3 S 0.73822 0.73822 0.28698 1.00000
  S4 S 0.73706 0.73706 0.73706 1.00000
  S5 S 0.71302 0.26178 0.26178 1.00000
  S6 S 0.26178 0.71302 0.26178 1.00000
  S7 S 0.26178 0.26178 0.71302 1.00000
  S8 S 0.26294 0.26294 0.26294 1.00000
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