K8NaF4
Alexandria ALEXAlex-ID: agm097549045 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1634_spg8
NaF K KF
2025-06-15 08:38:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097549045).
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 agm097549045
data_agm097549045
_cell_length_a 3.83855
_cell_length_b 12.19455
_cell_length_c 12.44083
_cell_angle_alpha 118.00976
_cell_angle_beta 89.38029
_cell_angle_gamma 91.10916
_cell_volume 514.03880
_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
K1 K 0.65864 0.86491 0.32387 1.00000
K2 K 0.68286 0.18068 0.02680 1.00000
K3 K 0.71361 0.56470 0.70373 1.00000
K4 K 0.73424 0.83853 0.67884 1.00000
K5 K 0.67433 0.14381 0.29631 1.00000
K6 K 0.21371 0.53973 0.38891 1.00000
K7 K 0.19683 0.52635 0.98254 1.00000
K8 K 0.19206 0.24985 0.69968 1.00000
Na1 Na 0.16824 0.90964 0.06325 1.00000
F1 F 0.17627 0.12023 0.12856 1.00000
F2 F 0.69827 0.42230 0.81208 1.00000
F3 F 0.22430 0.66668 0.62617 1.00000
F4 F 0.16664 0.97259 0.26926 1.00000
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