Rb2Th2CuS6
Alexandria ALEXAlex-ID: agm004585403 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D6_25_spg12
Rb2ThS3 Th2S5 Rb2S5 RbThCuS3
2022-06-25 00:07:57.702492
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004585403).
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 agm004585403
data_agm004585403
_cell_length_a 7.20446
_cell_length_b 7.20446
_cell_length_c 8.17154
_cell_angle_alpha 97.22595
_cell_angle_beta 97.22595
_cell_angle_gamma 122.69642
_cell_volume 344.43095
_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
Rb1 Rb 0.84605 0.15395 0.00000 1.00000
Rb2 Rb 0.15395 0.84605 0.00000 1.00000
Th1 Th 0.33414 0.66586 0.50000 1.00000
Th2 Th 0.66586 0.33414 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.50000 1.00000
S1 S 0.76788 0.76788 0.65556 1.00000
S2 S 0.05696 0.41675 0.69907 1.00000
S3 S 0.23212 0.23212 0.34444 1.00000
S4 S 0.41675 0.05696 0.69907 1.00000
S5 S 0.94304 0.58325 0.30093 1.00000
S6 S 0.58325 0.94304 0.30093 1.00000
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