RbFeS2
Alexandria ALEXAlex-ID: agm017692915 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_675_spg70
RbFeS2
2024-09-13 13:07:36.012255
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017692915).
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 agm017692915
data_agm017692915
_cell_length_a 13.51743
_cell_length_b 11.99764
_cell_length_c 7.30727
_cell_angle_alpha 85.21756
_cell_angle_beta 62.18729
_cell_angle_gamma 32.59515
_cell_volume 429.07704
_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
Rb1 Rb 0.82268 0.82268 0.17732 1.00000
Rb2 Rb 0.17732 0.17732 0.82268 1.00000
Rb3 Rb 0.42732 0.42732 0.07268 1.00000
Rb4 Rb 0.07268 0.07268 0.42732 1.00000
Fe1 Fe 0.75000 0.75000 0.75000 1.00000
Fe2 Fe 0.50000 0.50000 0.50000 1.00000
Fe3 Fe 0.25000 0.25000 0.25000 1.00000
Fe4 Fe 0.00000 0.00000 0.00000 1.00000
S1 S 0.39050 0.70962 0.79525 1.00000
S2 S 0.10462 0.79525 0.70962 1.00000
S3 S 0.79525 0.10462 0.39050 1.00000
S4 S 0.70962 0.39050 0.10462 1.00000
S5 S 0.85950 0.54038 0.45475 1.00000
S6 S 0.14538 0.45475 0.54038 1.00000
S7 S 0.45475 0.14538 0.85950 1.00000
S8 S 0.54038 0.85950 0.14538 1.00000
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