CeS2
Alexandria ALEXAlex-ID: agm005239076 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2_367_spg14
CeS2
2023-05-06 05:54:40.048075
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239076).
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
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# CIF generated by HEAS from Alexandria entry agm005239076
data_agm005239076
_cell_length_a 4.03072
_cell_length_b 7.99727
_cell_length_c 8.05475
_cell_angle_alpha 89.83111
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 259.64185
_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 0.71880 0.36990 0.72174 1.00000
Ce2 Ce 0.21880 0.13010 0.27826 1.00000
Ce3 Ce 0.28120 0.63010 0.27826 1.00000
Ce4 Ce 0.78120 0.86990 0.72174 1.00000
S1 S 0.16102 0.39140 0.99797 1.00000
S2 S 0.66102 0.10860 0.00203 1.00000
S3 S 0.83898 0.60860 0.00203 1.00000
S4 S 0.33898 0.89140 0.99797 1.00000
S5 S 0.76072 0.87544 0.36393 1.00000
S6 S 0.26072 0.62456 0.63607 1.00000
S7 S 0.23928 0.12456 0.63607 1.00000
S8 S 0.73928 0.37544 0.36393 1.00000
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