Li2HF4
Alexandria ALEXAlex-ID: agm095965990 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_154_spg12
LiF3 LiHF2 LiF
2025-04-12 03:47:02
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095965990).
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 agm095965990
data_agm095965990
_cell_length_a 3.01652
_cell_length_b 4.69397
_cell_length_c 5.43820
_cell_angle_alpha 86.72990
_cell_angle_beta 84.07635
_cell_angle_gamma 72.52360
_cell_volume 73.02788
_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 0.81315 0.24558 0.83733 1.00000
Li2 Li 0.18666 0.32568 0.30554 1.00000
H1 H 0.50025 0.78564 0.07136 1.00000
F1 F 0.63048 0.53520 0.12027 1.00000
F2 F 0.37000 0.03609 0.02257 1.00000
F3 F 0.74544 0.10813 0.50246 1.00000
F4 F 0.25402 0.46368 0.64048 1.00000
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