Ce3Th2PaS6
Alexandria ALEXAlex-ID: agm025536760 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
CeThS2 Ce3ThS4 PaS
2024-11-03 04:25:51.622992
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025536760).
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 agm025536760
data_agm025536760
_cell_length_a 8.95111
_cell_length_b 8.95111
_cell_length_c 8.03880
_cell_angle_alpha 76.82723
_cell_angle_beta 76.82723
_cell_angle_gamma 25.75661
_cell_volume 272.13282
_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
Ce1 Ce 0.50000 0.50000 0.50000 1.00000
Ce2 Ce 0.16793 0.16793 0.16529 1.00000
Ce3 Ce 0.83207 0.83207 0.83471 1.00000
Th1 Th 0.16481 0.16481 0.66934 1.00000
Th2 Th 0.83519 0.83519 0.33066 1.00000
Pa1 Pa 0.50000 0.50000 0.00000 1.00000
S1 S 0.66425 0.66425 0.92081 1.00000
S2 S 0.33330 0.33330 0.58501 1.00000
S3 S 0.33575 0.33575 0.07919 1.00000
S4 S 0.00227 0.00227 0.24385 1.00000
S5 S 0.99773 0.99773 0.75615 1.00000
S6 S 0.66670 0.66670 0.41499 1.00000
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