Sr8As2P3
Alexandria ALEXAlex-ID: agm005643425 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C8_146_spg65
Sr3AsP Sr3P2 Sr
2023-06-18 17:52:40.297909
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643425).
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 agm005643425
data_agm005643425
_cell_length_a 5.24360
_cell_length_b 10.66930
_cell_length_c 9.21744
_cell_angle_alpha 125.36997
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 420.49669
_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 0.00000 0.62483 0.24977 1.00000
Sr2 Sr 1.00000 0.37517 0.75023 1.00000
Sr3 Sr 0.00000 0.11276 0.22552 1.00000
Sr4 Sr 1.00000 0.88724 0.77448 1.00000
Sr5 Sr 0.50000 0.64650 0.76142 1.00000
Sr6 Sr 0.50000 0.11493 0.76142 1.00000
Sr7 Sr 0.50000 0.88507 0.23858 1.00000
Sr8 Sr 0.50000 0.35350 0.23858 1.00000
As1 As 0.50000 0.26284 0.52574 1.00000
As2 As 0.50000 0.73716 0.47426 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
P2 P 1.00000 0.27426 0.99989 1.00000
P3 P 0.00000 0.72574 0.00011 1.00000
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