K5Pm2F12
Alexandria ALEXAlex-ID: agm005671045 · 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
A2B5C12_124_spg12
KF3 K2PmF5 KF
2023-06-27 12:21:33.248092
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671045).
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 agm005671045
data_agm005671045
_cell_length_a 6.79589
_cell_length_b 7.85217
_cell_length_c 7.85216
_cell_angle_alpha 62.23322
_cell_angle_beta 84.25469
_cell_angle_gamma 84.25468
_cell_volume 368.21862
_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 0.06921 0.24154 0.24154 1.00000
K2 K 0.55595 0.34671 0.34671 1.00000
K3 K 0.50000 0.00000 0.00000 1.00000
K4 K 0.44405 0.65329 0.65329 1.00000
K5 K 0.93079 0.75846 0.75846 1.00000
Pm1 Pm 1.00000 0.74792 0.25208 1.00000
Pm2 Pm 0.00000 0.25208 0.74792 1.00000
F1 F 0.86497 0.07833 0.07833 1.00000
F2 F 0.24042 0.18085 0.55404 1.00000
F3 F 0.24042 0.55404 0.18085 1.00000
F4 F 0.75881 0.09197 0.69835 1.00000
F5 F 0.75881 0.69835 0.09197 1.00000
F6 F 0.87702 0.43207 0.43207 1.00000
F7 F 0.12298 0.56793 0.56793 1.00000
F8 F 0.24119 0.90803 0.30165 1.00000
F9 F 0.24119 0.30165 0.90803 1.00000
F10 F 0.75958 0.81915 0.44596 1.00000
F11 F 0.75958 0.44596 0.81915 1.00000
F12 F 0.13503 0.92167 0.92167 1.00000
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