Rb(TaS2)4
Alexandria ALEXAlex-ID: agm006048628 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_1_spg8
Ta5S8 Rb3TaS4 Ta27S50
2023-08-30 21:47:03.987290
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006048628).
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 agm006048628
data_agm006048628
_cell_length_a 3.40108
_cell_length_b 8.82434
_cell_length_c 9.24792
_cell_angle_alpha 83.68647
_cell_angle_beta 79.40396
_cell_angle_gamma 78.88902
_cell_volume 266.90397
_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 0.51575 0.00153 0.96697 1.00000
Ta1 Ta 0.36375 0.82986 0.44263 1.00000
Ta2 Ta 0.83864 0.49815 0.82458 1.00000
Ta3 Ta 0.19280 0.50520 0.10919 1.00000
Ta4 Ta 0.66766 0.17362 0.49107 1.00000
S1 S 0.15401 0.33057 0.36140 1.00000
S2 S 0.55459 0.65876 0.23207 1.00000
S3 S 0.47685 0.34461 0.70170 1.00000
S4 S 0.87736 0.67294 0.57234 1.00000
S5 S 0.85700 0.99045 0.29554 1.00000
S6 S 0.21066 0.68867 0.89002 1.00000
S7 S 0.17442 0.01303 0.63814 1.00000
S8 S 0.82080 0.31468 0.04372 1.00000
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