La8Ce6Be
Alexandria ALEXAlex-ID: agm072129808 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_62_spg148
CeBe13 La Ce
2024-10-05 11:39:50.930495
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072129808).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072129808
data_agm072129808
_cell_length_a 8.05432
_cell_length_b 8.05432
_cell_length_c 8.05432
_cell_angle_alpha 73.05128
_cell_angle_beta 73.05128
_cell_angle_gamma 73.05128
_cell_volume 465.75993
_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 0.74239 0.74239 0.74239 1.00000
La2 La 0.25761 0.25761 0.25761 1.00000
La3 La 0.13021 0.64803 0.95748 1.00000
La4 La 0.64803 0.95748 0.13021 1.00000
La5 La 0.95748 0.13021 0.64803 1.00000
La6 La 0.86979 0.35197 0.04252 1.00000
La7 La 0.35197 0.04252 0.86979 1.00000
La8 La 0.04252 0.86979 0.35197 1.00000
Ce1 Ce 0.80873 0.52953 0.40508 1.00000
Ce2 Ce 0.52953 0.40508 0.80873 1.00000
Ce3 Ce 0.40508 0.80873 0.52953 1.00000
Ce4 Ce 0.19127 0.47047 0.59492 1.00000
Ce5 Ce 0.47047 0.59492 0.19127 1.00000
Ce6 Ce 0.59492 0.19127 0.47047 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
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