La3Th2
Alexandria ALEXAlex-ID: agm005218218 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3_884_spg166
LaTh4 La
2022-09-22 11:38:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005218218).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005218218
data_agm005218218
_cell_length_a 6.96764
_cell_length_b 6.96764
_cell_length_c 9.59140
_cell_angle_alpha 68.70171
_cell_angle_beta 68.70171
_cell_angle_gamma 60.00000
_cell_volume 366.07696
_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
Th1 Th 0.81022 0.81022 0.56934 1.00000
Th2 Th 0.31022 0.31022 0.06934 1.00000
Th3 Th 0.18978 0.18978 0.43066 1.00000
Th4 Th 0.68978 0.68978 0.93066 1.00000
La1 La 0.25042 0.75000 0.75000 1.00000
La2 La 0.75000 0.24958 0.75000 1.00000
La3 La 0.24958 0.25042 0.75000 1.00000
La4 La 0.25000 0.75042 0.25000 1.00000
La5 La 0.75042 0.74958 0.25000 1.00000
La6 La 0.74958 0.25000 0.25000 1.00000
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