La7PCl12
Alexandria ALEXAlex-ID: agm005779997 · 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
AB7C12_30_spg148
La4PCl6 La2Cl5 La
2023-07-16 06:47:29.764657
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779997).
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 agm005779997
data_agm005779997
_cell_length_a 10.18157
_cell_length_b 9.28395
_cell_length_c 9.28395
_cell_angle_alpha 107.43037
_cell_angle_beta 111.44218
_cell_angle_gamma 111.44217
_cell_volume 658.43278
_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 0.11305 0.78937 0.08732 1.00000
La2 La 0.97427 0.08732 0.29795 1.00000
La3 La 0.67632 0.70205 0.78937 1.00000
La4 La 0.50000 0.00000 0.00000 1.00000
La5 La 0.32368 0.29795 0.21063 1.00000
La6 La 0.02573 0.91268 0.70205 1.00000
La7 La 0.88695 0.21063 0.91268 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.21745 0.53226 0.13908 1.00000
Cl2 Cl 0.92163 0.13908 0.60683 1.00000
Cl3 Cl 0.62134 0.78720 0.08687 1.00000
Cl4 Cl 0.46553 0.08687 0.29967 1.00000
Cl5 Cl 0.31480 0.39317 0.53226 1.00000
Cl6 Cl 0.16586 0.70033 0.78720 1.00000
Cl7 Cl 0.83414 0.29967 0.21280 1.00000
Cl8 Cl 0.68520 0.60683 0.46774 1.00000
Cl9 Cl 0.53447 0.91313 0.70033 1.00000
Cl10 Cl 0.37866 0.21280 0.91313 1.00000
Cl11 Cl 0.07837 0.86092 0.39317 1.00000
Cl12 Cl 0.78255 0.46774 0.86092 1.00000
