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CrFeS4

Alexandria ALEX

Alex-ID: agm005274096 · Space group: Imma (#74)

Basic Information

Formula
CrFeS4
Alex-ID
agm005274096
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
218.91
ų
Cell a
6.7464
Å
Cell b
6.7464
Å
Cell c
6.7464
Å
α angle
120.17
°
β angle
118.69
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrFeS4
Cr
2.00 · 16.7%
Fe
2.00 · 16.7%
S
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3730
eV/atom
Formation energy
-0.6604
eV/atom
Corrected total energy
-77.1166
eV
Raw total energy
-71.8089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
9.0966
Total magnetisation
5.6877
μB

Additional Information

Prototype ID

ABC4_277_spg74

Decomposition

FeS2 CrS2

Computed at

2023-05-06 09:15:35.855964

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: agm005274096).

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 agm005274096
data_agm005274096
_cell_length_a     6.74638
_cell_length_b     6.74638
_cell_length_c     6.74638
_cell_angle_alpha  120.16780
_cell_angle_beta   118.69126
_cell_angle_gamma  90.99563
_cell_volume       218.91027
_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 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.37249 0.12249 0.25000 1.00000
  Fe2 Fe 0.62751 0.87751 0.75000 1.00000
  S1 S 0.73827 0.25462 0.48365 1.00000
  S2 S 0.27097 0.25462 0.01635 1.00000
  S3 S 0.24085 0.25098 0.51013 1.00000
  S4 S 0.24085 0.73071 0.98987 1.00000
  S5 S 0.26173 0.74538 0.51635 1.00000
  S6 S 0.72903 0.74538 0.98365 1.00000
  S7 S 0.75915 0.74902 0.48987 1.00000
  S8 S 0.75915 0.26929 0.01013 1.00000
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