La3H9Cl2
Alexandria ALEXAlex-ID: agm006205014 · 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_615_spg8
LaH2Cl LaH3 H2
2024-02-22 02:40:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006205014).
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 agm006205014
data_agm006205014
_cell_length_a 4.22790
_cell_length_b 6.12162
_cell_length_c 8.07799
_cell_angle_alpha 79.75694
_cell_angle_beta 105.06750
_cell_angle_gamma 89.05284
_cell_volume 198.23181
_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 0.37847 0.65307 0.82339 1.00000
La2 La 0.98406 0.00569 0.06918 1.00000
La3 La 0.61305 0.41366 0.30149 1.00000
H1 H 0.30127 0.08080 0.64852 1.00000
H2 H 0.86904 0.82989 0.81582 1.00000
H3 H 0.52256 0.32998 0.02997 1.00000
H4 H 0.09786 0.26191 0.26682 1.00000
H5 H 0.73186 0.66814 0.08821 1.00000
H6 H 0.25637 0.04438 0.56023 1.00000
H7 H 0.58096 0.05043 0.24275 1.00000
H8 H 0.24225 0.64237 0.07986 1.00000
H9 H 0.41601 0.97878 0.92110 1.00000
Cl1 Cl 0.16988 0.68864 0.42359 1.00000
Cl2 Cl 0.83636 0.35225 0.72907 1.00000
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