PmCu2F8
Alexandria ALEXAlex-ID: agm003521458 · 空间群: I422 (#97)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_22_spg97
Cu2F5 PmF3
2022-03-15 05:28:57.097023
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003521458).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm003521458
data_agm003521458
_cell_length_a 5.51441
_cell_length_b 5.51441
_cell_length_c 6.51958
_cell_angle_alpha 115.01853
_cell_angle_beta 115.01853
_cell_angle_gamma 90.00000
_cell_volume 158.88500
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.75000 0.25000 0.50000 1.00000
Cu2 Cu 0.25000 0.75000 0.50000 1.00000
F1 F 0.78358 0.30961 0.25458 1.00000
F2 F 0.05503 0.52900 0.74542 1.00000
F3 F 0.69038 0.21642 0.74542 1.00000
F4 F 0.21642 0.05503 0.74542 1.00000
F5 F 0.47100 0.94497 0.25458 1.00000
F6 F 0.94497 0.78358 0.25458 1.00000
F7 F 0.30962 0.47100 0.25458 1.00000
F8 F 0.52900 0.69039 0.74542 1.00000
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