Li4CaF12
Alexandria ALEXAlex-ID: agm099565623 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_1015_spg1
LiF3 CaF2 LiF
2025-04-16 08:45:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099565623).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm099565623
data_agm099565623
_cell_length_a 3.99735
_cell_length_b 6.97341
_cell_length_c 8.01295
_cell_angle_alpha 78.25499
_cell_angle_beta 97.20421
_cell_angle_gamma 93.08602
_cell_volume 216.86763
_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 0.43810 0.93988 0.15772 1.00000
Li2 Li 0.02684 0.89006 0.46265 1.00000
Li3 Li 0.12724 0.58809 0.90113 1.00000
Li4 Li 0.89530 0.59977 0.25553 1.00000
Ca1 Ca 0.43492 0.31887 0.65379 1.00000
F1 F 0.52933 0.96880 0.77961 1.00000
F2 F 0.51434 0.85915 0.42852 1.00000
F3 F 0.62924 0.55200 0.87616 1.00000
F4 F 0.14276 0.45002 0.14057 1.00000
F5 F 0.41337 0.13059 0.93699 1.00000
F6 F 0.67404 0.36850 0.39515 1.00000
F7 F 0.47432 0.67190 0.09157 1.00000
F8 F 0.21398 0.61552 0.47415 1.00000
F9 F 0.95797 0.41078 0.74785 1.00000
F10 F 0.98779 0.15995 0.51569 1.00000
F11 F 0.09540 0.83502 0.72821 1.00000
F12 F 0.94507 0.89110 0.20471 1.00000
获取直接链接