FeCu12Si(AsS8)2
Alexandria ALEXAlex-ID: agm011104787 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D12E16_0_spg121
Cu3AsS4 CuS Cu3SiS4 FeS2 Cu12As4S13
2025-02-28 20:05:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011104787).
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 agm011104787
data_agm011104787
_cell_length_a 9.11552
_cell_length_b 9.11552
_cell_length_c 9.11552
_cell_angle_alpha 109.31218
_cell_angle_beta 109.31218
_cell_angle_gamma 109.78977
_cell_volume 583.05966
_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 0.00000 1.00000
Cu1 Cu 0.25194 0.75261 0.00000 1.00000
Cu2 Cu 0.74441 0.99614 0.24085 1.00000
Cu3 Cu 0.50355 0.75529 0.75915 1.00000
Cu4 Cu 0.24739 0.24739 0.49933 1.00000
Cu5 Cu 0.24471 0.00386 0.74827 1.00000
Cu6 Cu 0.00386 0.24471 0.74827 1.00000
Cu7 Cu 0.75261 0.25194 0.00000 1.00000
Cu8 Cu 0.75529 0.50355 0.75915 1.00000
Cu9 Cu 0.99614 0.74441 0.24085 1.00000
Cu10 Cu 0.74806 0.74806 0.50067 1.00000
Cu11 Cu 0.25559 0.49645 0.25173 1.00000
Cu12 Cu 0.49645 0.25559 0.25173 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
As1 As 0.00000 0.50000 0.50000 1.00000
As2 As 0.50000 0.00000 0.50000 1.00000
S1 S 0.23937 0.00193 0.00000 1.00000
S2 S 0.74356 0.24689 0.24551 1.00000
S3 S 0.49805 0.00138 0.75449 1.00000
S4 S 0.99807 0.99807 0.23744 1.00000
S5 S 0.99862 0.75311 0.49668 1.00000
S6 S 0.75311 0.99862 0.49668 1.00000
S7 S 0.00193 0.23937 0.00000 1.00000
S8 S 0.00138 0.49805 0.75449 1.00000
S9 S 0.24689 0.74356 0.24551 1.00000
S10 S 0.76063 0.76063 0.76256 1.00000
S11 S 0.25644 0.50195 0.50332 1.00000
S12 S 0.50195 0.25644 0.50332 1.00000
S13 S 0.49742 0.74086 0.00000 1.00000
S14 S 0.25914 0.25914 0.75657 1.00000
S15 S 0.74086 0.49742 0.00000 1.00000
S16 S 0.50258 0.50258 0.24343 1.00000
