Hg2IF3
Alexandria ALEXAlex-ID: agm005691797 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1412_spg12
HgIF IF5 HgF
2023-08-17 20:51:58.490621
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691797).
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 agm005691797
data_agm005691797
_cell_length_a 4.14951
_cell_length_b 6.76882
_cell_length_c 11.12589
_cell_angle_alpha 88.51339
_cell_angle_beta 91.70477
_cell_angle_gamma 108.55307
_cell_volume 296.07916
_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
Hg1 Hg 0.44441 0.86248 0.74727 1.00000
Hg2 Hg 0.55559 0.13752 0.25273 1.00000
Hg3 Hg 0.84881 0.72830 0.43286 1.00000
Hg4 Hg 0.15119 0.27170 0.56714 1.00000
I1 I 0.86624 0.70941 0.89625 1.00000
I2 I 0.13376 0.29059 0.10375 1.00000
F1 F 0.31990 0.61580 0.57083 1.00000
F2 F 0.98631 0.92410 0.61598 1.00000
F3 F 0.63066 0.20646 0.67809 1.00000
F4 F 0.36934 0.79354 0.32191 1.00000
F5 F 0.01369 0.07590 0.38402 1.00000
F6 F 0.68010 0.38420 0.42917 1.00000
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