Li2FeAsO4F
Alexandria ALEXAlex-ID: agm010875652 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E4_4_spg1
LiFeAsO4 LiF
2024-05-14 13:00:00.705935
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010875652).
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 agm010875652
data_agm010875652
_cell_length_a 5.60428
_cell_length_b 5.60428
_cell_length_c 7.73269
_cell_angle_alpha 70.72417
_cell_angle_beta 70.72417
_cell_angle_gamma 93.53288
_cell_volume 212.39727
_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 0.52337 0.08190 0.19127 1.00000
Li2 Li 0.21347 0.54125 0.42007 1.00000
Li3 Li 0.91810 0.47663 0.80873 1.00000
Li4 Li 0.45875 0.78653 0.57993 1.00000
Fe1 Fe 0.00136 0.00488 0.24503 1.00000
Fe2 Fe 0.99512 0.99864 0.75497 1.00000
As1 As 0.35580 0.64420 0.00000 1.00000
As2 As 0.64753 0.35247 0.50000 1.00000
O1 O 0.86705 0.31890 0.61487 1.00000
O2 O 0.16823 0.69737 0.85864 1.00000
O3 O 0.32936 0.30072 0.64810 1.00000
O4 O 0.68110 0.13295 0.38513 1.00000
O5 O 0.30263 0.83177 0.14136 1.00000
O6 O 0.28274 0.33556 0.17153 1.00000
O7 O 0.66444 0.71726 0.82847 1.00000
O8 O 0.69928 0.67064 0.35190 1.00000
F1 F 0.15210 0.84790 0.50000 1.00000
F2 F 0.86697 0.13303 0.00000 1.00000
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