Pa5Se7
Alexandria ALEXAlex-ID: agm003293191 · 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
A5B7_104_spg12
Pa2Se3 Pa5Se6
2022-01-17 05:50:12.784469
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003293191).
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 agm003293191
data_agm003293191
_cell_length_a 3.88368
_cell_length_b 6.97616
_cell_length_c 12.26873
_cell_angle_alpha 103.82575
_cell_angle_beta 90.00000
_cell_angle_gamma 106.16200
_cell_volume 309.22256
_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 0.13273 0.26547 0.43470 1.00000
Pa2 Pa 0.86727 0.73453 0.56530 1.00000
Pa3 Pa 0.30560 0.61120 0.18340 1.00000
Pa4 Pa 0.69440 0.38880 0.81660 1.00000
Pa5 Pa 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.25926 0.51852 0.66670 1.00000
Se2 Se 0.74074 0.48148 0.33330 1.00000
Se3 Se 0.97364 0.94728 0.22209 1.00000
Se4 Se 0.02636 0.05272 0.77791 1.00000
Se5 Se 0.66021 0.32042 0.05272 1.00000
Se6 Se 0.50000 0.00000 0.50000 1.00000
Se7 Se 0.33979 0.67958 0.94728 1.00000
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