PuInHgI6
Alexandria ALEXAlex-ID: agm005100202 · 空间群: P312 (#149)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
InI2 PuI3 HgI
2022-12-15 21:56:11.504473
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005100202).
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 agm005100202
data_agm005100202
_cell_length_a 7.77102
_cell_length_b 7.77078
_cell_length_c 9.07800
_cell_angle_alpha 89.99671
_cell_angle_beta 90.00159
_cell_angle_gamma 60.00339
_cell_volume 474.76476
_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
Pu1 Pu 0.66665 0.66668 0.49999 1.00000
In1 In 0.33329 0.33334 0.49999 1.00000
Hg1 Hg 0.99997 0.99999 1.00000 1.00000
I1 I 0.01242 0.35238 0.30893 1.00000
I2 I 0.35236 0.01245 0.69103 1.00000
I3 I 0.63516 0.35243 0.69093 1.00000
I4 I 0.01235 0.63522 0.69105 1.00000
I5 I 0.35239 0.63519 0.30905 1.00000
I6 I 0.63518 0.01238 0.30894 1.00000
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