Ba(LaCd3)2
Alexandria ALEXAlex-ID: agm005605318 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_636_spg71
BaLaCd4 LaCd2
2023-07-06 16:45:46.800957
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605318).
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
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# CIF generated by HEAS from Alexandria entry agm005605318
data_agm005605318
_cell_length_a 3.69747
_cell_length_b 9.30910
_cell_length_c 9.30911
_cell_angle_alpha 57.91779
_cell_angle_beta 78.54532
_cell_angle_gamma 78.54532
_cell_volume 264.40260
_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
Ba1 Ba 0.00000 1.00000 1.00000 1.00000
La1 La 0.85008 0.64992 0.64992 1.00000
La2 La 0.14991 0.35008 0.35008 1.00000
Cd1 Cd 0.67066 0.00541 0.65327 1.00000
Cd2 Cd 0.32935 0.99459 0.34672 1.00000
Cd3 Cd 0.32935 0.34672 0.99459 1.00000
Cd4 Cd 0.50000 0.66597 0.33403 1.00000
Cd5 Cd 0.50000 0.33403 0.66597 1.00000
Cd6 Cd 0.67066 0.65327 0.00541 1.00000
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