Pa(SeF)2
Alexandria ALEXAlex-ID: agm003403754 · 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
AB2C2_111_spg12
Pa2F9 PaSe3 Se
2022-02-19 16:49:19.501108
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003403754).
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 agm003403754
data_agm003403754
_cell_length_a 6.22820
_cell_length_b 6.81882
_cell_length_c 6.68385
_cell_angle_alpha 79.72738
_cell_angle_beta 67.01524
_cell_angle_gamma 62.82613
_cell_volume 232.47729
_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 0.15142 0.69717 0.00000 1.00000
Pa2 Pa 0.84858 0.30283 1.00000 1.00000
Se1 Se 0.87639 0.00000 0.36448 1.00000
Se2 Se 0.61010 1.00000 0.13943 1.00000
Se3 Se 0.38990 0.00000 0.86057 1.00000
Se4 Se 0.12361 1.00000 0.63552 1.00000
F1 F 0.55529 0.45241 0.80743 1.00000
F2 F 0.44471 0.54759 0.19257 1.00000
F3 F 0.00770 0.54759 0.80743 1.00000
F4 F 0.99230 0.45241 0.19257 1.00000
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