KHRh2SeS
Alexandria ALEXAlex-ID: agm006355199 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE2_370_spg1
KRhSe2 Rh17S15 K(H3Rh)2 KHS Rh
2024-02-25 12:54:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006355199).
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 agm006355199
data_agm006355199
_cell_length_a 3.98113
_cell_length_b 5.68930
_cell_length_c 6.21456
_cell_angle_alpha 108.83990
_cell_angle_beta 107.38016
_cell_angle_gamma 90.55082
_cell_volume 126.25552
_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 0.54196 0.42250 0.21343 1.00000
H1 H 0.38416 0.84274 0.53288 1.00000
Rh1 Rh 0.74786 0.06300 0.68388 1.00000
Rh2 Rh 0.28461 0.75428 0.75638 1.00000
Se1 Se 0.21566 0.29891 0.62174 1.00000
S1 S 0.87042 0.84641 0.93664 1.00000
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