NdIn(H4Ir)2
Alexandria ALEXAlex-ID: agm004875981 · 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
ABC2D8_738_spg166
In2Ir InH3Ir NdH6Ir Ir
2023-01-01 22:26:57.946932
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875981).
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 agm004875981
data_agm004875981
_cell_length_a 4.61086
_cell_length_b 4.96066
_cell_length_c 6.52620
_cell_angle_alpha 62.52926
_cell_angle_beta 69.31330
_cell_angle_gamma 62.30640
_cell_volume 115.42354
_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
Nd1 Nd 0.50000 0.50000 0.50000 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
H1 H 0.94904 0.45134 0.65058 1.00000
H2 H 0.57680 0.78866 0.05774 1.00000
H3 H 0.05096 0.54866 0.34942 1.00000
H4 H 0.42320 0.21134 0.94226 1.00000
H5 H 0.52836 0.09346 0.32677 1.00000
H6 H 0.47164 0.90654 0.67323 1.00000
H7 H 0.05140 0.09346 0.32677 1.00000
H8 H 0.94860 0.90654 0.67323 1.00000
Ir1 Ir 0.24709 0.35119 0.15464 1.00000
Ir2 Ir 0.75291 0.64881 0.84536 1.00000
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