CdH5Ir
Alexandria ALEXAlex-ID: agm005754569 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_525_spg15
Cd2H7Ir Ir H2
2023-07-10 00:47:48.289656
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754569).
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 agm005754569
data_agm005754569
_cell_length_a 4.87097
_cell_length_b 4.87097
_cell_length_c 6.45814
_cell_angle_alpha 71.16812
_cell_angle_beta 71.16813
_cell_angle_gamma 100.49065
_cell_volume 130.06505
_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
Cd1 Cd 0.07873 0.42127 0.25000 1.00000
Cd2 Cd 0.92127 0.57873 0.75000 1.00000
H1 H 0.20833 0.11051 0.13877 1.00000
H2 H 0.30711 0.75140 0.46009 1.00000
H3 H 0.61051 0.70833 0.63877 1.00000
H4 H 0.65070 0.84930 0.25000 1.00000
H5 H 0.74860 0.19289 0.03991 1.00000
H6 H 0.25140 0.80711 0.96009 1.00000
H7 H 0.34930 0.15070 0.75000 1.00000
H8 H 0.38949 0.29167 0.36123 1.00000
H9 H 0.69289 0.24860 0.53991 1.00000
H10 H 0.79167 0.88949 0.86123 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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