CsLa
Alexandria ALEXAlex-ID: agm004445982 · 空间群: P6_3/m (#176)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2182_spg176
La Cs
2022-05-30 02:34:45.407470
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004445982).
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 agm004445982
data_agm004445982
_cell_length_a 13.95616
_cell_length_b 13.95616
_cell_length_c 3.72891
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 628.99146
_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
Cs1 Cs 0.80477 0.10801 0.25000 1.00000
Cs2 Cs 0.69676 0.80477 0.75000 1.00000
Cs3 Cs 0.89199 0.69676 0.25000 1.00000
Cs4 Cs 0.19523 0.89199 0.75000 1.00000
Cs5 Cs 0.30324 0.19523 0.25000 1.00000
Cs6 Cs 0.10801 0.30324 0.75000 1.00000
La1 La 0.86321 0.41746 0.25000 1.00000
La2 La 0.44575 0.86321 0.75000 1.00000
La3 La 0.58254 0.44575 0.25000 1.00000
La4 La 0.13679 0.58254 0.75000 1.00000
La5 La 0.55425 0.13679 0.25000 1.00000
La6 La 0.41746 0.55425 0.75000 1.00000
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