KZrRhS3
Alexandria ALEXAlex-ID: agm005035486 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_429_spg11
K(ZrS2)2 K2ZrS3 Rh17S15 Rh
2022-07-10 01:22:27.368315
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005035486).
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 agm005035486
data_agm005035486
_cell_length_a 3.74929
_cell_length_b 8.50701
_cell_length_c 9.28130
_cell_angle_alpha 110.14296
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 277.92284
_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 0.25000 0.21542 0.24338 1.00000
K2 K 0.75000 0.78458 0.75662 1.00000
Zr1 Zr 0.25000 0.68381 0.16123 1.00000
Zr2 Zr 0.75000 0.31619 0.83877 1.00000
Rh1 Rh 0.25000 0.09388 0.59575 1.00000
Rh2 Rh 0.75000 0.90612 0.40425 1.00000
S1 S 0.75000 0.88039 0.13578 1.00000
S2 S 0.25000 0.11961 0.86422 1.00000
S3 S 0.25000 0.77284 0.45483 1.00000
S4 S 0.75000 0.22716 0.54517 1.00000
S5 S 0.75000 0.46040 0.14453 1.00000
S6 S 0.25000 0.53960 0.85547 1.00000
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