La2(Ce3Zr)3
Alexandria ALEXAlex-ID: agm012465296 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_1583_spg1
La Ce Zr
2024-06-02 11:34:34.018275
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012465296).
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 agm012465296
data_agm012465296
_cell_length_a 6.18231
_cell_length_b 6.20810
_cell_length_c 11.56410
_cell_angle_alpha 73.23870
_cell_angle_beta 81.15732
_cell_angle_gamma 63.13106
_cell_volume 378.95654
_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 0.48735 0.27075 0.92771 1.00000
La2 La 0.93953 0.73202 0.94262 1.00000
Ce1 Ce 0.44104 0.68204 0.07385 1.00000
Ce2 Ce 0.91757 0.62039 0.23409 1.00000
Ce3 Ce 0.02170 0.31498 0.76923 1.00000
Ce4 Ce 0.49490 0.05189 0.23206 1.00000
Ce5 Ce 0.43028 0.88159 0.75781 1.00000
Ce6 Ce 0.74046 0.11376 0.62861 1.00000
Ce7 Ce 0.18151 0.81968 0.36234 1.00000
Ce8 Ce 0.17519 0.68851 0.62655 1.00000
Ce9 Ce 0.75260 0.24326 0.36223 1.00000
Zr1 Zr 0.99359 0.15099 0.08403 1.00000
Zr2 Zr 0.22044 0.23112 0.49316 1.00000
Zr3 Zr 0.70382 0.69900 0.50572 1.00000
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