Sr5As2PF
Alexandria ALEXAlex-ID: agm005152154 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Sr3AsP Sr3As2 SrF2
2023-01-20 23:24:46.321828
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152154).
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 agm005152154
data_agm005152154
_cell_length_a 4.47547
_cell_length_b 9.40270
_cell_length_c 12.90506
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.76785
_cell_volume 527.46104
_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 0.36063 0.72126 0.00473 1.00000
Sr2 Sr 0.70290 0.40579 0.84594 1.00000
Sr3 Sr 0.50570 0.01140 0.79223 1.00000
Sr4 Sr 0.29525 0.59050 0.65741 1.00000
Sr5 Sr 0.96131 0.92263 0.55241 1.00000
Sr6 Sr 0.63937 0.27874 0.50473 1.00000
Sr7 Sr 0.29710 0.59421 0.34594 1.00000
Sr8 Sr 0.49430 0.98860 0.29223 1.00000
Sr9 Sr 0.70475 0.40950 0.15741 1.00000
Sr10 Sr 0.03869 0.07737 0.05241 1.00000
As1 As 0.88296 0.76592 0.79920 1.00000
As2 As 0.11447 0.22894 0.68722 1.00000
As3 As 0.11704 0.23408 0.29920 1.00000
As4 As 0.88553 0.77106 0.18722 1.00000
P1 P 0.80305 0.60610 0.49933 1.00000
P2 P 0.19695 0.39390 0.99933 1.00000
F1 F 0.50808 0.01616 0.98550 1.00000
F2 F 0.49192 0.98384 0.48550 1.00000
获取直接链接