Zr6Rh3S14
Alexandria ALEXAlex-ID: agm008434871 · Space group: P3 (#143)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B6C14_6_spg1
ZrRh7 Rh17S15 ZrS2
2024-03-08 04:56:57.659439
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008434871).
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 agm008434871
data_agm008434871
_cell_length_a 9.58227
_cell_length_b 9.58227
_cell_length_c 5.26341
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 418.53760
_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
Zr1 Zr 0.81475 0.10290 0.22680 1.00000
Zr2 Zr 0.89710 0.71185 0.22680 1.00000
Zr3 Zr 0.28815 0.18525 0.22680 1.00000
Zr4 Zr 0.52418 0.57384 0.71180 1.00000
Zr5 Zr 0.42616 0.95034 0.71180 1.00000
Zr6 Zr 0.04966 0.47582 0.71180 1.00000
Rh1 Rh 0.00000 0.00000 0.90241 1.00000
Rh2 Rh 0.33333 0.66667 0.39188 1.00000
Rh3 Rh 0.66667 0.33333 0.47764 1.00000
S1 S 0.09535 0.26602 0.00590 1.00000
S2 S 0.73398 0.82933 0.00590 1.00000
S3 S 0.17067 0.90465 0.00590 1.00000
S4 S 0.24253 0.40231 0.50107 1.00000
S5 S 0.59769 0.84022 0.50107 1.00000
S6 S 0.15978 0.75747 0.50107 1.00000
S7 S 0.00000 0.00000 0.45434 1.00000
S8 S 0.33333 0.66667 0.94609 1.00000
S9 S 0.78052 0.19291 0.70567 1.00000
S10 S 0.80709 0.58761 0.70567 1.00000
S11 S 0.41239 0.21948 0.70567 1.00000
S12 S 0.56701 0.48295 0.23880 1.00000
S13 S 0.51705 0.08405 0.23880 1.00000
S14 S 0.91595 0.43299 0.23880 1.00000
