Fe(PS3)2
Alexandria ALEXAlex-ID: agm005502416 · Space group: P312 (#149)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_597_spg5
P4S9 P4S7 FeS2
2023-03-19 14:33:09.314042
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502416).
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 agm005502416
data_agm005502416
_cell_length_a 5.84060
_cell_length_b 5.84060
_cell_length_c 7.29505
_cell_angle_alpha 89.87540
_cell_angle_beta 89.87540
_cell_angle_gamma 120.02412
_cell_volume 215.45856
_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 0.32950 0.67050 0.50000 1.00000
P1 P 0.99967 0.99979 0.35274 1.00000
P2 P 0.00021 0.00033 0.64726 1.00000
S1 S 0.32092 0.96008 0.28814 1.00000
S2 S 0.63901 0.95778 0.71268 1.00000
S3 S 0.64278 0.68094 0.28788 1.00000
S4 S 0.03992 0.67908 0.71186 1.00000
S5 S 0.31906 0.35722 0.71212 1.00000
S6 S 0.04222 0.36099 0.28732 1.00000
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