Pa2Br4F5
Alexandria ALEXAlex-ID: agm005679032 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_782_spg10
Pa2F9 PaBr5 PaF4
2023-06-21 15:02:09.536355
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005679032).
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 agm005679032
data_agm005679032
_cell_length_a 4.53705
_cell_length_b 6.33905
_cell_length_c 10.51970
_cell_angle_alpha 84.90208
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 301.35622
_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 0.00000 0.96239 0.72060 1.00000
Pa2 Pa 0.00000 0.03761 0.27940 1.00000
Br1 Br 0.50000 0.23229 0.63586 1.00000
Br2 Br 0.50000 0.23137 0.13612 1.00000
Br3 Br 0.50000 0.76771 0.36414 1.00000
Br4 Br 0.50000 0.76863 0.86388 1.00000
F1 F 0.00000 0.84134 0.13526 1.00000
F2 F 0.00000 0.34019 0.33379 1.00000
F3 F 0.00000 0.00000 0.50000 1.00000
F4 F 0.00000 0.65981 0.66621 1.00000
F5 F 0.00000 0.15866 0.86474 1.00000
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