Ce3ThSc
Alexandria ALEXAlex-ID: agm005772269 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5743_spg2
Ce3Th Sc
2023-07-05 21:32:14.539046
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772269).
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 agm005772269
data_agm005772269
_cell_length_a 5.93418
_cell_length_b 6.82167
_cell_length_c 7.47657
_cell_angle_alpha 77.10972
_cell_angle_beta 104.98858
_cell_angle_gamma 107.05068
_cell_volume 275.93555
_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 0.40204 0.39705 0.29257 1.00000
Ce2 Ce 0.20869 0.20061 0.90995 1.00000
Ce3 Ce 0.59796 0.60295 0.70743 1.00000
Ce4 Ce 0.79131 0.79939 0.09005 1.00000
Ce5 Ce 0.59858 0.10202 0.70080 1.00000
Ce6 Ce 0.40142 0.89798 0.29920 1.00000
Th1 Th 0.00000 0.00000 0.50000 1.00000
Th2 Th 0.00000 0.50000 0.50000 1.00000
Sc1 Sc 0.19345 0.69739 0.89807 1.00000
Sc2 Sc 0.80655 0.30261 0.10193 1.00000
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