PHF2
Alexandria ALEXAlex-ID: agm005286485 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_765_spg19
PH3F2 P PF3
2023-05-07 03:31:04.224972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286485).
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
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# CIF generated by HEAS from Alexandria entry agm005286485
data_agm005286485
_cell_length_a 4.52344
_cell_length_b 6.58096
_cell_length_c 8.18292
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 243.59363
_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
P1 P 0.72491 0.40153 0.93106 1.00000
P2 P 0.22491 0.09847 0.06894 1.00000
P3 P 0.27509 0.90153 0.56894 1.00000
P4 P 0.77509 0.59847 0.43106 1.00000
H1 H 0.51273 0.53640 0.00238 1.00000
H2 H 0.01273 0.96360 0.99762 1.00000
H3 H 0.48727 0.03640 0.49762 1.00000
H4 H 0.98727 0.46360 0.50238 1.00000
F1 F 0.94550 0.63263 0.25953 1.00000
F2 F 0.44550 0.86737 0.74047 1.00000
F3 F 0.05450 0.13263 0.24047 1.00000
F4 F 0.55450 0.36737 0.75953 1.00000
F5 F 0.55177 0.42196 0.36799 1.00000
F6 F 0.05177 0.07804 0.63201 1.00000
F7 F 0.44823 0.92196 0.13201 1.00000
F8 F 0.94823 0.57804 0.86799 1.00000
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