CsH6Ir
Alexandria ALEXAlex-ID: agm076002135 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_114_spg12
Cs2H7Ir H2 Ir
2025-06-26 19:26:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076002135).
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 agm076002135
data_agm076002135
_cell_length_a 5.59159
_cell_length_b 5.57366
_cell_length_c 8.40396
_cell_angle_alpha 48.20604
_cell_angle_beta 48.20106
_cell_angle_gamma 68.09362
_cell_volume 144.37449
_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
Cs1 Cs 0.11443 0.11820 0.28606 1.00000
H1 H 0.88583 0.88291 0.88455 1.00000
H2 H 0.83293 0.33143 0.85709 1.00000
H3 H 0.39866 0.09456 0.51717 1.00000
H4 H 0.08509 0.39986 0.52283 1.00000
H5 H 0.33921 0.83628 0.84871 1.00000
H6 H 0.96734 0.96041 0.07093 1.00000
Ir1 Ir 0.12652 0.12635 0.76266 1.00000
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