KAsI3
Alexandria ALEXAlex-ID: agm005751502 · 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
ABC3_7328_spg12
AsI3 As KI
2023-07-04 11:45:01.125772
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005751502).
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 agm005751502
data_agm005751502
_cell_length_a 6.73440
_cell_length_b 6.71462
_cell_length_c 13.35184
_cell_angle_alpha 56.78075
_cell_angle_beta 92.71361
_cell_angle_gamma 90.74822
_cell_volume 504.46368
_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
K1 K 0.80244 0.51124 0.23329 1.00000
K2 K 0.30038 0.01487 0.23018 1.00000
As1 As 0.11198 0.29793 0.63570 1.00000
As2 As 0.99153 0.22797 0.82778 1.00000
I1 I 0.30939 0.40768 0.32945 1.00000
I2 I 0.18034 0.74804 0.54652 1.00000
I3 I 0.35206 0.20587 0.91546 1.00000
I4 I 0.75133 0.32003 0.54814 1.00000
I5 I 0.79342 0.11840 0.13408 1.00000
I6 I 0.92317 0.77778 0.91701 1.00000
获取直接链接