Pa2O5F2
Alexandria ALEXAlex-ID: agm005567828 · 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
A2B2C5_824_spg12
PaO6 PaO2F5 Pa3O7F
2023-06-03 04:11:43.468862
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005567828).
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 agm005567828
data_agm005567828
_cell_length_a 4.48531
_cell_length_b 3.98191
_cell_length_c 7.50337
_cell_angle_alpha 74.61263
_cell_angle_beta 91.12864
_cell_angle_gamma 89.99990
_cell_volume 129.18017
_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
Pa1 Pa 0.89871 0.85860 0.28280 1.00000
Pa2 Pa 0.10129 0.14140 0.71720 1.00000
O1 O 0.90284 0.70308 0.59383 1.00000
O2 O 0.09716 0.29692 0.40617 1.00000
O3 O 0.39159 0.83769 0.32463 1.00000
O4 O 0.60841 0.16231 0.67537 1.00000
O5 O 0.00000 0.00000 0.00000 1.00000
F1 F 0.31569 0.58758 0.82484 1.00000
F2 F 0.68431 0.41242 0.17516 1.00000
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