SmHgI3
Alexandria ALEXAlex-ID: agm003723946 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_20_spg148
SmI3 Hg
2022-04-30 06:47:30.176358
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003723946).
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 agm003723946
data_agm003723946
_cell_length_a 7.84117
_cell_length_b 7.84117
_cell_length_c 11.48077
_cell_angle_alpha 70.03224
_cell_angle_beta 70.03224
_cell_angle_gamma 60.00000
_cell_volume 561.77992
_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
Sm1 Sm 0.16676 0.16676 0.49973 1.00000
Sm2 Sm 0.83323 0.83323 0.50030 1.00000
Hg1 Hg 0.33778 0.33778 0.98666 1.00000
Hg2 Hg 0.66220 0.66220 0.01341 1.00000
I1 I 0.08452 0.44252 0.67134 1.00000
I2 I 0.80162 0.08452 0.67134 1.00000
I3 I 0.55747 0.19837 0.32868 1.00000
I4 I 0.19837 0.91548 0.32868 1.00000
I5 I 0.91548 0.55747 0.32868 1.00000
I6 I 0.44252 0.80162 0.67134 1.00000
