BaLiZr2F11
Alexandria ALEXAlex-ID: agm003239673 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D11_4_spg87
Li2ZrF6 BaZrF6 BaZr2F10
2021-12-15 05:29:08.842730
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003239673).
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 agm003239673
data_agm003239673
_cell_length_a 8.21263
_cell_length_b 8.21263
_cell_length_c 8.21263
_cell_angle_alpha 118.84391
_cell_angle_beta 118.84391
_cell_angle_gamma 92.01440
_cell_volume 398.25771
_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
Ba1 Ba 0.19092 0.19092 1.00000 1.00000
Ba2 Ba 0.80908 0.80908 0.00000 1.00000
F1 F 0.50000 0.00000 0.50000 1.00000
F2 F 0.00000 0.50000 0.50000 1.00000
F3 F 0.18470 0.87615 0.06086 1.00000
F4 F 0.81530 0.12385 0.93914 1.00000
F5 F 0.87615 0.81530 0.69145 1.00000
F6 F 0.12385 0.18470 0.30855 1.00000
F7 F 0.27373 0.83577 0.78244 1.00000
F8 F 0.05332 0.49129 0.21756 1.00000
F9 F 0.83577 0.05332 0.56204 1.00000
F10 F 0.49129 0.27373 0.43796 1.00000
F11 F 0.72627 0.16423 0.21756 1.00000
F12 F 0.94668 0.50871 0.78244 1.00000
F13 F 0.16423 0.94668 0.43796 1.00000
F14 F 0.50871 0.72627 0.56204 1.00000
F15 F 0.53166 0.80955 0.13126 1.00000
F16 F 0.67829 0.40040 0.86874 1.00000
F17 F 0.80955 0.67829 0.27789 1.00000
F18 F 0.40040 0.53166 0.72211 1.00000
F19 F 0.46834 0.19045 0.86874 1.00000
F20 F 0.32171 0.59960 0.13126 1.00000
F21 F 0.19045 0.32171 0.72211 1.00000
F22 F 0.59960 0.46834 0.27789 1.00000
Li1 Li 0.75000 0.25000 0.50000 1.00000
Li2 Li 0.25000 0.75000 0.50000 1.00000
Zr1 Zr 0.21665 0.63598 0.85263 1.00000
Zr2 Zr 0.78335 0.36402 0.14737 1.00000
Zr3 Zr 0.63598 0.78335 0.41933 1.00000
Zr4 Zr 0.36402 0.21665 0.58067 1.00000
