CsH6Ir
Alexandria ALEXAlex-ID: agm079240657 · 空间群: Pm (#6)
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 19:35:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079240657).
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 agm079240657
data_agm079240657
_cell_length_a 5.40614
_cell_length_b 7.58947
_cell_length_c 8.32821
_cell_angle_alpha 24.25408
_cell_angle_beta 49.69805
_cell_angle_gamma 44.89164
_cell_volume 99.06584
_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 0.89225 0.86112 0.65628 1.00000
H1 H 0.18057 0.54231 0.15606 1.00000
H2 H 0.99141 0.26343 0.65636 1.00000
H3 H 0.86098 0.08014 0.15718 1.00000
H4 H 0.48590 0.11545 0.15676 1.00000
H5 H 0.65512 0.79252 0.15552 1.00000
H6 H 0.28568 0.74648 0.15567 1.00000
Ir1 Ir 0.89809 0.84855 0.15617 1.00000
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