CeTaS3
Alexandria ALEXAlex-ID: agm003717606 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1312_spg12
Ta5S8 Ce2S3 Ta3S2
2022-05-02 04:42:01.792880
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003717606).
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 agm003717606
data_agm003717606
_cell_length_a 3.62196
_cell_length_b 7.32101
_cell_length_c 8.04933
_cell_angle_alpha 93.02106
_cell_angle_beta 90.00000
_cell_angle_gamma 104.32179
_cell_volume 206.49969
_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 0.60541 0.21083 0.39701 1.00000
Ce2 Ce 0.39458 0.78915 0.60298 1.00000
Ta1 Ta 0.79670 0.59339 0.12440 1.00000
Ta2 Ta 0.20329 0.40659 0.87558 1.00000
S1 S 0.94612 0.89224 0.33148 1.00000
S2 S 0.05387 0.10774 0.66852 1.00000
S3 S 0.37413 0.74825 0.96799 1.00000
S4 S 0.62586 0.25172 0.03200 1.00000
S5 S 0.25011 0.50023 0.32880 1.00000
S6 S 0.74987 0.49975 0.67119 1.00000
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