Ba2LiMg3F12
Alexandria ALEXAlex-ID: agm004497751 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_107_spg166
BaF6 BaMg2F6 LiF BaF2
2022-06-20 07:45:51.401739
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004497751).
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
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# CIF generated by HEAS from Alexandria entry agm004497751
data_agm004497751
_cell_length_a 7.05927
_cell_length_b 7.05927
_cell_length_c 7.05927
_cell_angle_alpha 62.08088
_cell_angle_beta 62.08088
_cell_angle_gamma 62.08088
_cell_volume 260.32188
_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 0.61129 0.61129 0.61129 1.00000
Ba2 Ba 0.38871 0.38871 0.38871 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 0.50000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.00000 1.00000
Mg3 Mg 0.00000 0.00000 0.50000 1.00000
F1 F 0.28639 0.28639 0.87773 1.00000
F2 F 0.86505 0.86505 0.41284 1.00000
F3 F 0.41284 0.86505 0.86505 1.00000
F4 F 0.87773 0.28639 0.28639 1.00000
F5 F 0.86505 0.41284 0.86505 1.00000
F6 F 0.28639 0.87773 0.28639 1.00000
F7 F 0.71361 0.71361 0.12227 1.00000
F8 F 0.13495 0.13495 0.58716 1.00000
F9 F 0.58716 0.13495 0.13495 1.00000
F10 F 0.12227 0.71361 0.71361 1.00000
F11 F 0.13495 0.58716 0.13495 1.00000
F12 F 0.71361 0.12227 0.71361 1.00000
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