Ga(S3I4)2
Alexandria ALEXAlex-ID: agm072890318 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_834_spg1
S5I3 GaI3 I
2024-10-11 22:36:24.981953
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072890318).
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 agm072890318
data_agm072890318
_cell_length_a 8.85562
_cell_length_b 6.58312
_cell_length_c 17.35920
_cell_angle_alpha 77.21477
_cell_angle_beta 46.25486
_cell_angle_gamma 82.19520
_cell_volume 712.75200
_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
Ga1 Ga 0.98805 0.98434 0.94799 1.00000
S1 S 0.29862 0.65684 0.47619 1.00000
S2 S 0.11943 0.57908 0.37336 1.00000
S3 S 0.79879 0.66820 0.61998 1.00000
S4 S 0.83688 0.47618 0.52764 1.00000
S5 S 0.01454 0.55256 0.63057 1.00000
S6 S 0.33632 0.46687 0.38397 1.00000
I1 I 0.25611 0.26889 0.85583 1.00000
I2 I 0.57528 0.58105 0.06859 1.00000
I3 I 0.41091 0.01532 0.59111 1.00000
I4 I 0.59021 0.07881 0.07530 1.00000
I5 I 0.91006 0.95234 0.21828 1.00000
I6 I 0.79950 0.20455 0.36580 1.00000
I7 I 0.03522 0.68917 0.06033 1.00000
I8 I 0.03008 0.82580 0.80504 1.00000
获取直接链接