Hg2IrBr8
Alexandria ALEXAlex-ID: agm005884792 · 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_331_spg12
HgBr2 IrBr3 Br
2023-09-24 22:36:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005884792).
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
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# CIF generated by HEAS from Alexandria entry agm005884792
data_agm005884792
_cell_length_a 6.87465
_cell_length_b 8.55981
_cell_length_c 8.55977
_cell_angle_alpha 53.08174
_cell_angle_beta 93.68279
_cell_angle_gamma 93.68289
_cell_volume 401.66981
_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 0.61785 0.17054 0.17053 1.00000
Hg2 Hg 0.38215 0.82946 0.82947 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.21914 0.71519 0.16929 1.00000
Br2 Br 0.78086 0.83071 0.28481 1.00000
Br3 Br 0.19041 0.14347 0.14347 1.00000
Br4 Br 0.80959 0.85653 0.85653 1.00000
Br5 Br 0.21914 0.16929 0.71519 1.00000
Br6 Br 0.78086 0.28481 0.83071 1.00000
Br7 Br 0.59703 0.33398 0.33398 1.00000
Br8 Br 0.40297 0.66602 0.66602 1.00000
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