Sr2PaAs3
Alexandria ALEXAlex-ID: agm005653345 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Sr2PaAs3
2023-08-07 04:54:47.343828
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653345).
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 agm005653345
data_agm005653345
_cell_length_a 7.54657
_cell_length_b 7.54657
_cell_length_c 13.72811
_cell_angle_alpha 100.56829
_cell_angle_beta 100.56830
_cell_angle_gamma 109.43398
_cell_volume 699.12703
_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
Sr1 Sr 0.99729 0.49729 0.99457 1.00000
Sr2 Sr 0.41937 0.41937 0.83874 1.00000
Sr3 Sr 0.83063 0.33063 0.66126 1.00000
Sr4 Sr 0.25271 0.25271 0.50543 1.00000
Sr5 Sr 0.74729 0.74729 0.49457 1.00000
Sr6 Sr 0.66937 0.16937 0.33874 1.00000
Sr7 Sr 0.58063 0.58063 0.16126 1.00000
Sr8 Sr 0.50271 0.00271 0.00543 1.00000
Pa1 Pa 0.91614 0.91614 0.83228 1.00000
Pa2 Pa 0.33386 0.83386 0.66772 1.00000
Pa3 Pa 0.16614 0.66614 0.33228 1.00000
Pa4 Pa 0.08386 0.08386 0.16772 1.00000
As1 As 0.15886 0.69150 0.82109 1.00000
As2 As 0.66223 0.12959 0.82109 1.00000
As3 As 0.09114 0.05850 0.67891 1.00000
As4 As 0.58777 0.62041 0.67891 1.00000
As5 As 0.03222 0.53222 0.50000 1.00000
As6 As 0.46778 0.96778 0.50000 1.00000
As7 As 0.37959 0.41223 0.32109 1.00000
As8 As 0.94150 0.90886 0.32109 1.00000
As9 As 0.87041 0.33777 0.17891 1.00000
As10 As 0.30850 0.84114 0.17891 1.00000
As11 As 0.21778 0.21778 0.00000 1.00000
As12 As 0.78222 0.78222 1.00000 1.00000
