CeThS2
Alexandria ALEXAlex-ID: agm031306376 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_11079_spg12
CeThS2
2024-11-03 03:35:19.548285
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031306376).
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 agm031306376
data_agm031306376
_cell_length_a 9.00942
_cell_length_b 9.00942
_cell_length_c 8.04563
_cell_angle_alpha 76.95905
_cell_angle_beta 76.95905
_cell_angle_gamma 25.91849
_cell_volume 277.69082
_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 0.83291 0.83291 0.33427 1.00000
Ce2 Ce 0.16709 0.16709 0.66573 1.00000
Ce3 Ce 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.50000 0.50000 0.00000 1.00000
Th2 Th 0.16636 0.16636 0.16738 1.00000
Th3 Th 0.83364 0.83364 0.83262 1.00000
S1 S 0.33349 0.33349 0.58176 1.00000
S2 S 0.66677 0.66677 0.91433 1.00000
S3 S 0.66651 0.66651 0.41824 1.00000
S4 S 0.00097 0.00097 0.74773 1.00000
S5 S 0.99903 0.99903 0.25227 1.00000
S6 S 0.33323 0.33323 0.08567 1.00000
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