Li2LaMoH8
Alexandria ALEXAlex-ID: agm004912968 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_437_spg47
LiH9 Mo2H3 Li4MoH8 LaH3
2023-01-01 22:27:33.659045
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004912968).
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 agm004912968
data_agm004912968
_cell_length_a 3.30604
_cell_length_b 5.20375
_cell_length_c 6.55503
_cell_angle_alpha 88.84315
_cell_angle_beta 89.44293
_cell_angle_gamma 87.16948
_cell_volume 112.60662
_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
Li1 Li 0.49391 0.49423 0.76994 1.00000
Li2 Li 0.50609 0.50577 0.23006 1.00000
La1 La 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
H1 H 0.00998 0.74294 0.19909 1.00000
H2 H 0.51371 0.80996 0.99766 1.00000
H3 H 0.98649 0.25603 0.19170 1.00000
H4 H 0.99002 0.25706 0.80091 1.00000
H5 H 0.48629 0.19004 0.00234 1.00000
H6 H 0.01351 0.74397 0.80830 1.00000
H7 H 0.52709 0.69624 0.50537 1.00000
H8 H 0.47291 0.30376 0.49463 1.00000
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