Pa5As4Se
Alexandria ALEXAlex-ID: agm064355365 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_28_spg139
Pa3As2Se Pa6As5Se
2024-11-20 19:39:51.020004
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064355365).
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 agm064355365
data_agm064355365
_cell_length_a 14.74553
_cell_length_b 14.74553
_cell_length_c 14.74553
_cell_angle_alpha 164.05162
_cell_angle_beta 164.05162
_cell_angle_gamma 22.62845
_cell_volume 242.01345
_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 0.10027 0.10027 0.00000 1.00000
Pa2 Pa 0.50000 0.50000 0.00000 1.00000
Pa3 Pa 0.89973 0.89973 0.00000 1.00000
Pa4 Pa 0.30003 0.30003 0.00000 1.00000
Pa5 Pa 0.69997 0.69997 0.00000 1.00000
As1 As 0.40005 0.40005 0.00000 1.00000
As2 As 0.80002 0.80002 0.00000 1.00000
As3 As 0.19998 0.19998 0.00000 1.00000
As4 As 0.59995 0.59995 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
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