K3Ir3RhS8
Alexandria ALEXAlex-ID: agm042175294 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_3_spg12
K3Ir(RhS3)2 KIrS2 K(IrS2)4
2024-09-25 05:21:21.666495
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042175294).
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 agm042175294
data_agm042175294
_cell_length_a 8.11889
_cell_length_b 8.11889
_cell_length_c 8.11889
_cell_angle_alpha 53.84771
_cell_angle_beta 53.84771
_cell_angle_gamma 53.84771
_cell_volume 324.01090
_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
K1 K 0.00000 0.50000 0.00000 1.00000
K2 K 0.00000 0.00000 0.50000 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.00000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
S1 S 0.72148 0.72148 0.72148 1.00000
S2 S 0.27852 0.27852 0.27852 1.00000
S3 S 0.22352 0.71809 0.22352 1.00000
S4 S 0.77648 0.28191 0.77648 1.00000
S5 S 0.22352 0.22352 0.71809 1.00000
S6 S 0.77648 0.77648 0.28191 1.00000
S7 S 0.71809 0.22352 0.22352 1.00000
S8 S 0.28191 0.77648 0.77648 1.00000
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