Na2LiAg3F6
Alexandria ALEXAlex-ID: agm004628124 · 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
AB2C3D6_274_spg12
NaAgF2 LiF AgF
2022-06-27 20:13:28.350737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004628124).
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 agm004628124
data_agm004628124
_cell_length_a 5.64330
_cell_length_b 5.64330
_cell_length_c 6.09246
_cell_angle_alpha 93.50681
_cell_angle_beta 93.50681
_cell_angle_gamma 121.64386
_cell_volume 163.87378
_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 0.33345 0.66655 0.00000 1.00000
Na2 Na 0.66655 0.33345 0.00000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.16215 0.83785 0.50000 1.00000
Ag2 Ag 0.83785 0.16215 0.50000 1.00000
Ag3 Ag 0.50000 0.50000 0.50000 1.00000
F1 F 0.97849 0.67283 0.80238 1.00000
F2 F 0.70704 0.70704 0.20642 1.00000
F3 F 0.02151 0.32717 0.19762 1.00000
F4 F 0.67283 0.97849 0.80238 1.00000
F5 F 0.29296 0.29296 0.79358 1.00000
F6 F 0.32717 0.02151 0.19762 1.00000
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