CsPuFeS3
Alexandria ALEXAlex-ID: agm005035530 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_429_spg11
CsPuS2 Cs2(PuS2)3 Cs(FeS)4
2022-08-08 14:33:36.933092
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035530).
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 agm005035530
data_agm005035530
_cell_length_a 3.98082
_cell_length_b 9.50607
_cell_length_c 9.69567
_cell_angle_alpha 111.55749
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 341.23787
_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
Cs1 Cs 0.25000 0.21091 0.24141 1.00000
Cs2 Cs 0.75000 0.78909 0.75859 1.00000
Pu1 Pu 0.25000 0.66996 0.15314 1.00000
Pu2 Pu 0.75000 0.33004 0.84686 1.00000
Fe1 Fe 0.25000 0.06758 0.59116 1.00000
Fe2 Fe 0.75000 0.93242 0.40884 1.00000
S1 S 0.75000 0.87074 0.15627 1.00000
S2 S 0.25000 0.12926 0.84373 1.00000
S3 S 0.25000 0.81535 0.45880 1.00000
S4 S 0.75000 0.18465 0.54120 1.00000
S5 S 0.75000 0.47143 0.14673 1.00000
S6 S 0.25000 0.52857 0.85327 1.00000
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