La3Ce5B
Alexandria ALEXAlex-ID: agm072561423 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1307_spg1
CeB4 La Ce
2024-09-23 18:17:41.873209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072561423).
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 agm072561423
data_agm072561423
_cell_length_a 5.81256
_cell_length_b 6.68880
_cell_length_c 7.25432
_cell_angle_alpha 113.50407
_cell_angle_beta 89.24256
_cell_angle_gamma 104.34546
_cell_volume 249.41022
_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
La1 La 0.58772 0.31862 0.60221 1.00000
La2 La 0.56886 0.27476 0.08467 1.00000
La3 La 0.44777 0.75428 0.09056 1.00000
Ce1 Ce 0.40075 0.75540 0.57751 1.00000
Ce2 Ce 0.08379 0.39369 0.29217 1.00000
Ce3 Ce 0.04910 0.23521 0.74886 1.00000
Ce4 Ce 0.01641 0.83761 0.80967 1.00000
Ce5 Ce 0.98143 0.91015 0.35227 1.00000
B1 B 0.90822 0.57535 0.00504 1.00000
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