Cs3Th3PaTe8
Alexandria ALEXAlex-ID: agm004699990 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_25_spg166
Cs2Th2Te5 CsPa2Te5 Th7Te12 Pa7Te
2023-02-24 11:02:15.443276
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004699990).
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 agm004699990
data_agm004699990
_cell_length_a 8.92792
_cell_length_b 8.92713
_cell_length_c 10.67654
_cell_angle_alpha 114.71647
_cell_angle_beta 90.00162
_cell_angle_gamma 120.00300
_cell_volume 645.31102
_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
Cs1 Cs 0.00000 0.00000 0.00000 1.00000
Cs2 Cs 0.00000 0.50000 0.00000 1.00000
Cs3 Cs 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.50000 0.00000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.50000 1.00000
Th3 Th 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.00000 0.50000 1.00000
Te1 Te 0.26639 0.53277 0.29936 1.00000
Te2 Te 0.73361 0.46723 0.70064 1.00000
Te3 Te 0.76895 0.53791 0.30336 1.00000
Te4 Te 0.23105 0.46209 0.69664 1.00000
Te5 Te 0.76901 0.03419 0.30336 1.00000
Te6 Te 0.23099 0.96581 0.69664 1.00000
Te7 Te 0.26519 0.03419 0.30336 1.00000
Te8 Te 0.73481 0.96581 0.69664 1.00000
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