Na2AlF6
Alexandria ALEXAlex-ID: agm005649399 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2299_spg12
NaF7 Na5Al3F14 Na3AlF6
2023-07-07 03:44:40.254119
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005649399).
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 agm005649399
data_agm005649399
_cell_length_a 3.02425
_cell_length_b 4.76007
_cell_length_c 8.99927
_cell_angle_alpha 76.29223
_cell_angle_beta 80.32685
_cell_angle_gamma 71.47800
_cell_volume 118.73452
_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
Na1 Na 0.96363 0.23281 0.83993 1.00000
Na2 Na 0.03637 0.76719 0.16007 1.00000
Al1 Al 0.50000 0.50000 0.50000 1.00000
F1 F 0.38787 0.16601 0.05824 1.00000
F2 F 0.61213 0.83399 0.94176 1.00000
F3 F 0.61001 0.47660 0.30339 1.00000
F4 F 0.11066 0.23506 0.54362 1.00000
F5 F 0.38999 0.52340 0.69661 1.00000
F6 F 0.88934 0.76494 0.45638 1.00000
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