LiFeH4
Alexandria ALEXAlex-ID: agm005805897 · 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_574_spg2
FeH LiH9 Li4FeH6
2023-07-10 00:19:54.187093
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805897).
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 agm005805897
data_agm005805897
_cell_length_a 4.56913
_cell_length_b 5.04029
_cell_length_c 4.86839
_cell_angle_alpha 110.75030
_cell_angle_beta 106.80177
_cell_angle_gamma 110.37214
_cell_volume 86.73219
_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 0.39262 0.64262 0.28525 1.00000
Li2 Li 0.60738 0.35738 0.71475 1.00000
Fe1 Fe 0.26147 0.01147 0.02294 1.00000
Fe2 Fe 0.73853 0.98853 0.97706 1.00000
H1 H 0.02629 0.18061 0.87222 1.00000
H2 H 0.81966 0.76494 0.70463 1.00000
H3 H 0.34593 0.69161 0.87222 1.00000
H4 H 0.38498 0.93970 0.70463 1.00000
H5 H 0.61502 0.06030 0.29537 1.00000
H6 H 0.65407 0.30839 0.12778 1.00000
H7 H 0.18034 0.23506 0.29537 1.00000
H8 H 0.97371 0.81939 0.12778 1.00000
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