Sc(HgI4)2
Alexandria ALEXAlex-ID: agm003522331 · 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
AB2C8_283_spg12
HgI2 I ScI3
2022-03-17 16:54:43.301795
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003522331).
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 agm003522331
data_agm003522331
_cell_length_a 6.91959
_cell_length_b 8.79608
_cell_length_c 8.79608
_cell_angle_alpha 94.19099
_cell_angle_beta 93.36969
_cell_angle_gamma 93.36969
_cell_volume 531.95037
_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
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.65510 0.23549 0.23549 1.00000
Hg2 Hg 0.34490 0.76451 0.76451 1.00000
I1 I 0.21854 0.06710 0.73699 1.00000
I2 I 0.21854 0.73699 0.06710 1.00000
I3 I 0.78146 0.93290 0.26301 1.00000
I4 I 0.25096 0.52923 0.52923 1.00000
I5 I 0.78146 0.26301 0.93290 1.00000
I6 I 0.24070 0.21216 0.21216 1.00000
I7 I 0.75930 0.78784 0.78784 1.00000
I8 I 0.74904 0.47077 0.47077 1.00000
获取直接链接