CrFeS4
Alexandria ALEXAlex-ID: agm005274096 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_277_spg74
FeS2 CrS2
2023-05-06 09:15:35.855964
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005274096).
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
@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…
# 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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