Sr3GaI3
Alexandria ALEXAlex-ID: agm005919829 · 空间群: I4_132 (#214)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3_79_spg214
Sr2GaI SrI2
2023-08-05 06:40:29.428142
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005919829).
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 agm005919829
data_agm005919829
_cell_length_a 11.55982
_cell_length_b 11.55982
_cell_length_c 11.55982
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1189.13601
_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 0.98693 0.49346 0.24346 1.00000
Sr2 Sr 0.50654 0.01307 0.25654 1.00000
Sr3 Sr 0.25000 0.00654 0.49346 1.00000
Sr4 Sr 0.99346 0.75000 0.00654 1.00000
Sr5 Sr 0.99346 0.24346 0.48693 1.00000
Sr6 Sr 0.75654 0.00654 0.01307 1.00000
Sr7 Sr 0.74346 0.48693 0.49346 1.00000
Sr8 Sr 0.75654 0.75000 0.24346 1.00000
Sr9 Sr 0.51307 0.25654 0.00654 1.00000
Sr10 Sr 0.25000 0.24346 0.25654 1.00000
Sr11 Sr 0.74346 0.25654 0.75000 1.00000
Sr12 Sr 0.50654 0.49346 0.75000 1.00000
Ga1 Ga 0.75000 0.50000 0.00000 1.00000
Ga2 Ga 0.50000 0.25000 0.50000 1.00000
Ga3 Ga 0.75000 0.25000 0.25000 1.00000
Ga4 Ga 0.00000 0.00000 0.25000 1.00000
I1 I 0.24651 0.99651 0.99302 1.00000
I2 I 0.75000 0.75349 0.74651 1.00000
I3 I 0.49302 0.74651 0.99651 1.00000
I4 I 0.00349 0.25000 0.99651 1.00000
I5 I 0.25349 0.74651 0.25000 1.00000
I6 I 0.49651 0.50349 0.25000 1.00000
I7 I 0.24651 0.25000 0.75349 1.00000
I8 I 0.25349 0.50698 0.50349 1.00000
I9 I 0.75000 0.99651 0.50349 1.00000
I10 I 0.00698 0.50349 0.75349 1.00000
I11 I 0.00349 0.75349 0.50698 1.00000
I12 I 0.49651 0.99302 0.74651 1.00000
