FeCuSeS
Alexandria ALEXAlex-ID: agm005223997 · Space group: I2_12_12_1 (#24)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD_54_spg24
FeCu3Se4 FeS2 FeS Cu
2023-04-21 02:36:29.624358
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223997).
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
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# CIF generated by HEAS from Alexandria entry agm005223997
data_agm005223997
_cell_length_a 6.57403
_cell_length_b 6.57403
_cell_length_c 6.57403
_cell_angle_alpha 131.62423
_cell_angle_beta 131.11447
_cell_angle_gamma 71.22771
_cell_volume 156.63786
_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 0.13662 0.88662 0.25000 1.00000
Fe2 Fe 0.36338 0.61338 0.75000 1.00000
Cu1 Cu 0.63636 0.38636 0.25000 1.00000
Cu2 Cu 0.86364 0.11364 0.75000 1.00000
Se1 Se 0.25000 0.50445 0.25445 1.00000
Se2 Se 0.75000 0.99555 0.24555 1.00000
S1 S 0.49810 0.25000 0.74810 1.00000
S2 S 0.00190 0.75000 0.75190 1.00000
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