Sr6P2SI3
Alexandria ALEXAlex-ID: agm004610941 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_175_spg12
Sr3PI3 Sr2PI SrS Sr
2022-06-28 17:37:37.222038
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004610941).
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 agm004610941
data_agm004610941
_cell_length_a 7.77085
_cell_length_b 7.77085
_cell_length_c 8.21866
_cell_angle_alpha 99.05395
_cell_angle_beta 99.05395
_cell_angle_gamma 120.01018
_cell_volume 407.91164
_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 0.93400 0.59675 0.80195 1.00000
Sr2 Sr 0.72846 0.72846 0.19715 1.00000
Sr3 Sr 0.06600 0.40325 0.19805 1.00000
Sr4 Sr 0.59675 0.93400 0.80195 1.00000
Sr5 Sr 0.27154 0.27154 0.80285 1.00000
Sr6 Sr 0.40325 0.06600 0.19805 1.00000
P1 P 0.33313 0.66687 0.00000 1.00000
P2 P 0.66687 0.33313 0.00000 1.00000
S1 S 0.00000 0.00000 0.00000 1.00000
I1 I 0.16500 0.83500 0.50000 1.00000
I2 I 0.83500 0.16500 0.50000 1.00000
I3 I 0.50000 0.50000 0.50000 1.00000
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