Li2ClF
Alexandria ALEXAlex-ID: agm071134441 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_11068_spg212
LiCl LiF
2024-08-07 00:41:45.477742
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071134441).
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 agm071134441
data_agm071134441
_cell_length_a 10.03452
_cell_length_b 10.03452
_cell_length_c 10.03452
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1010.39255
_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 0.24355 0.48448 0.95602 1.00000
Li2 Li 0.25645 0.51552 0.45602 1.00000
Li3 Li 0.75645 0.98448 0.54398 1.00000
Li4 Li 0.74355 0.01552 0.04398 1.00000
Li5 Li 0.95602 0.24355 0.48448 1.00000
Li6 Li 0.45602 0.25645 0.51552 1.00000
Li7 Li 0.54398 0.75645 0.98448 1.00000
Li8 Li 0.04398 0.74355 0.01552 1.00000
Li9 Li 0.48448 0.95602 0.24355 1.00000
Li10 Li 0.51552 0.45602 0.25645 1.00000
Li11 Li 0.98448 0.54398 0.75645 1.00000
Li12 Li 0.01552 0.04398 0.74355 1.00000
Li13 Li 0.73448 0.99355 0.79398 1.00000
Li14 Li 0.76552 0.00645 0.29398 1.00000
Li15 Li 0.23448 0.50645 0.20602 1.00000
Li16 Li 0.26552 0.49355 0.70602 1.00000
Li17 Li 0.49355 0.70602 0.26552 1.00000
Li18 Li 0.50645 0.20602 0.23448 1.00000
Li19 Li 0.00645 0.29398 0.76552 1.00000
Li20 Li 0.99355 0.79398 0.73448 1.00000
Li21 Li 0.20602 0.23448 0.50645 1.00000
Li22 Li 0.70602 0.26552 0.49355 1.00000
Li23 Li 0.79398 0.73448 0.99355 1.00000
Li24 Li 0.29398 0.76552 0.00645 1.00000
Cl1 Cl 0.62500 0.84510 0.40490 1.00000
Cl2 Cl 0.87500 0.15490 0.90490 1.00000
Cl3 Cl 0.37500 0.34510 0.09510 1.00000
Cl4 Cl 0.12500 0.65490 0.59510 1.00000
Cl5 Cl 0.40490 0.62500 0.84510 1.00000
Cl6 Cl 0.90490 0.87500 0.15490 1.00000
Cl7 Cl 0.09510 0.37500 0.34510 1.00000
Cl8 Cl 0.59510 0.12500 0.65490 1.00000
Cl9 Cl 0.84510 0.40490 0.62500 1.00000
Cl10 Cl 0.15490 0.90490 0.87500 1.00000
Cl11 Cl 0.34510 0.09510 0.37500 1.00000
Cl12 Cl 0.65490 0.59510 0.12500 1.00000
F1 F 0.62500 0.07021 0.17979 1.00000
F2 F 0.87500 0.92979 0.67979 1.00000
F3 F 0.37500 0.57021 0.32021 1.00000
F4 F 0.12500 0.42979 0.82021 1.00000
F5 F 0.17979 0.62500 0.07021 1.00000
F6 F 0.67979 0.87500 0.92979 1.00000
F7 F 0.32021 0.37500 0.57021 1.00000
F8 F 0.82021 0.12500 0.42979 1.00000
F9 F 0.07021 0.17979 0.62500 1.00000
F10 F 0.92979 0.67979 0.87500 1.00000
F11 F 0.57021 0.32021 0.37500 1.00000
F12 F 0.42979 0.82021 0.12500 1.00000
