Sr4AsP2
Alexandria ALEXAlex-ID: agm005994943 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_39_spg122
Sr3AsP SrP
2023-10-14 13:17:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994943).
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 agm005994943
data_agm005994943
_cell_length_a 8.10775
_cell_length_b 8.10704
_cell_length_c 8.10959
_cell_angle_alpha 109.29917
_cell_angle_beta 109.30274
_cell_angle_gamma 109.80143
_cell_volume 410.38034
_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 0.12866 0.73927 0.74844 1.00000
Sr2 Sr 0.75884 0.51058 0.88909 1.00000
Sr3 Sr 0.99098 0.38027 0.25139 1.00000
Sr4 Sr 0.61975 0.87149 0.61091 1.00000
Sr5 Sr 0.26046 0.00882 0.38897 1.00000
Sr6 Sr 0.62149 0.86985 0.11103 1.00000
Sr7 Sr 0.13022 0.24083 0.75156 1.00000
Sr8 Sr 0.48959 0.37888 0.24861 1.00000
As1 As 0.74999 0.25003 0.50005 1.00000
As2 As 0.99994 0.99998 0.99995 1.00000
P1 P 0.24929 0.62490 0.12412 1.00000
P2 P 0.50071 0.12507 0.87581 1.00000
P3 P 0.87518 0.75078 0.37588 1.00000
P4 P 0.37490 0.49926 0.62419 1.00000
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