Tl3Ni(RhS3)2
Alexandria ALEXAlex-ID: agm004640366 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_221_spg12
Ni(RhS2)2 Tl2S TlNi2S3 Rh3S8
2022-06-30 03:16:07.273115
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004640366).
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 agm004640366
data_agm004640366
_cell_length_a 6.20988
_cell_length_b 6.20988
_cell_length_c 7.65061
_cell_angle_alpha 97.66899
_cell_angle_beta 97.66899
_cell_angle_gamma 119.86476
_cell_volume 246.60625
_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
Tl1 Tl 0.16814 0.83186 0.50000 1.00000
Tl2 Tl 0.83186 0.16814 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.00000 0.00000 0.00000 1.00000
Rh1 Rh 0.33295 0.66705 0.00000 1.00000
Rh2 Rh 0.66705 0.33295 0.00000 1.00000
S1 S 0.94770 0.62465 0.84270 1.00000
S2 S 0.72732 0.72732 0.15960 1.00000
S3 S 0.05230 0.37535 0.15730 1.00000
S4 S 0.62465 0.94770 0.84270 1.00000
S5 S 0.27268 0.27268 0.84040 1.00000
S6 S 0.37535 0.05230 0.15730 1.00000
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