Rb2(ThS2)3
Alexandria ALEXAlex-ID: agm005602628 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C6_239_spg12
Th2S3 Rb2ThS3
2023-06-13 00:05:05.610549
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005602628).
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 agm005602628
data_agm005602628
_cell_length_a 7.14008
_cell_length_b 7.13131
_cell_length_c 8.30730
_cell_angle_alpha 81.84329
_cell_angle_beta 73.53595
_cell_angle_gamma 59.95933
_cell_volume 351.15765
_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 0.16744 0.66512 0.50000 1.00000
Rb2 Rb 0.83256 0.33488 0.50000 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Th2 Th 0.33582 0.32836 0.00000 1.00000
Th3 Th 0.66418 0.67164 0.00000 1.00000
S1 S 0.39782 0.66393 0.80600 1.00000
S2 S 0.73539 0.00000 0.80118 1.00000
S3 S 0.06175 0.33607 0.80600 1.00000
S4 S 0.26461 0.00000 0.19882 1.00000
S5 S 0.60218 0.33607 0.19400 1.00000
S6 S 0.93825 0.66393 0.19400 1.00000
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