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FeCo8Cu3S16

Alexandria ALEX

Alex-ID: agm010422952 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
FeCo8Cu3S16
Alex-ID
agm010422952
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
422.13
ų
Cell a
11.5780
Å
Cell b
11.5780
Å
Cell c
11.5780
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCo8Cu3S16
Fe
1.00 · 3.6%
Co
8.00 · 28.6%
Cu
3.00 · 10.7%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.7807
eV/atom
Corrected total energy
-165.8326
eV
Raw total energy
-155.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7051
Total magnetisation
1.7286
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Co9Cu3S16 Co2CuS4 FeS2 Co9S8

Computed at

2024-08-25 00:10:19.936655

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: agm010422952).

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 agm010422952
data_agm010422952
_cell_length_a     11.57798
_cell_length_b     11.57798
_cell_length_c     11.57798
_cell_angle_alpha  33.54502
_cell_angle_beta   33.54502
_cell_angle_gamma  33.54502
_cell_volume       422.12582
_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 0.43754 0.43754 0.43754 1.00000
  Co1 Co 0.74979 0.74979 0.74979 1.00000
  Co2 Co 0.24985 0.24985 0.24985 1.00000
  Co3 Co 0.99919 0.50115 0.50115 1.00000
  Co4 Co 0.49722 0.00086 0.00086 1.00000
  Co5 Co 0.50115 0.99919 0.50115 1.00000
  Co6 Co 0.00086 0.49722 0.00086 1.00000
  Co7 Co 0.50115 0.50115 0.99919 1.00000
  Co8 Co 0.00086 0.00086 0.49722 1.00000
  Cu1 Cu 0.56257 0.56257 0.56257 1.00000
  Cu2 Cu 0.93722 0.93722 0.93722 1.00000
  Cu3 Cu 0.06247 0.06247 0.06247 1.00000
  S1 S 0.13129 0.13129 0.13129 1.00000
  S2 S 0.63176 0.63176 0.63176 1.00000
  S3 S 0.40778 0.85573 0.85573 1.00000
  S4 S 0.90784 0.35502 0.35502 1.00000
  S5 S 0.85573 0.40778 0.85573 1.00000
  S6 S 0.35502 0.90784 0.35502 1.00000
  S7 S 0.85573 0.85573 0.40778 1.00000
  S8 S 0.35502 0.35502 0.90784 1.00000
  S9 S 0.37142 0.37142 0.37142 1.00000
  S10 S 0.86797 0.86797 0.86797 1.00000
  S11 S 0.10430 0.63709 0.63709 1.00000
  S12 S 0.59256 0.14477 0.14477 1.00000
  S13 S 0.63709 0.10430 0.63709 1.00000
  S14 S 0.14477 0.59256 0.14477 1.00000
  S15 S 0.63709 0.63709 0.10430 1.00000
  S16 S 0.14477 0.14477 0.59256 1.00000
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