LiCrH4
Alexandria ALEXAlex-ID: agm005805886 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_167_spg15
Li2CrH7 CrH
2023-07-10 00:19:14.830548
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805886).
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 agm005805886
data_agm005805886
_cell_length_a 4.58174
_cell_length_b 5.09055
_cell_length_c 5.03447
_cell_angle_alpha 111.85821
_cell_angle_beta 107.87730
_cell_angle_gamma 107.02889
_cell_volume 92.04278
_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 0.39440 0.64440 0.28880 1.00000
Li2 Li 0.60560 0.35560 0.71120 1.00000
Cr1 Cr 0.25514 0.00514 0.01029 1.00000
Cr2 Cr 0.74486 0.99486 0.98971 1.00000
H1 H 0.01501 0.19252 0.87271 1.00000
H2 H 0.81217 0.75029 0.69379 1.00000
H3 H 0.35770 0.68018 0.87271 1.00000
H4 H 0.38161 0.94349 0.69379 1.00000
H5 H 0.61839 0.05651 0.30621 1.00000
H6 H 0.64230 0.31982 0.12729 1.00000
H7 H 0.18783 0.24971 0.30621 1.00000
H8 H 0.98499 0.80748 0.12729 1.00000
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