Ce3As2S
Alexandria ALEXAlex-ID: agm031540323 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Ce3As2S
2024-12-23 23:00:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm031540323).
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 agm031540323
data_agm031540323
_cell_length_a 13.80871
_cell_length_b 13.16543
_cell_length_c 7.20604
_cell_angle_alpha 79.50076
_cell_angle_beta 69.62801
_cell_angle_gamma 30.87123
_cell_volume 611.36617
_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 0.66535 0.16577 0.83982 1.00000
Ce2 Ce 0.16577 0.66535 0.32907 1.00000
Ce3 Ce 0.58465 0.08423 0.41018 1.00000
Ce4 Ce 0.08423 0.58465 0.92093 1.00000
Ce5 Ce 0.49428 0.00572 0.00572 1.00000
Ce6 Ce 0.00572 0.49428 0.49428 1.00000
Ce7 Ce 0.92093 0.41018 0.08423 1.00000
Ce8 Ce 0.41018 0.92093 0.58465 1.00000
Ce9 Ce 0.32907 0.83982 0.16577 1.00000
Ce10 Ce 0.83982 0.32907 0.66535 1.00000
Ce11 Ce 0.75572 0.24428 0.24428 1.00000
Ce12 Ce 0.24428 0.75572 0.75572 1.00000
As1 As 0.99937 0.99937 0.50063 1.00000
As2 As 0.41736 0.41736 0.58264 1.00000
As3 As 0.83264 0.83264 0.66736 1.00000
As4 As 0.25063 0.25063 0.74937 1.00000
As5 As 0.74937 0.74937 0.25063 1.00000
As6 As 0.66736 0.66736 0.83264 1.00000
As7 As 0.58264 0.58264 0.41736 1.00000
As8 As 0.50063 0.50063 0.99937 1.00000
S1 S 0.91669 0.91669 0.08331 1.00000
S2 S 0.33331 0.33331 0.16669 1.00000
S3 S 0.16669 0.16669 0.33331 1.00000
S4 S 0.08331 0.08331 0.91669 1.00000
