InNi2H7Os2
Alexandria ALEXAlex-ID: agm006441663 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_89_spg8
InH6Os NiH InNi3H Os
2024-02-29 05:06:40.335644
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006441663).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006441663
data_agm006441663
_cell_length_a 7.75207
_cell_length_b 7.75207
_cell_length_c 7.75207
_cell_angle_alpha 152.83509
_cell_angle_beta 152.47773
_cell_angle_gamma 39.05628
_cell_volume 98.10994
_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
In1 In 0.95709 0.00000 0.95709 1.00000
Ni1 Ni 0.28701 0.75053 0.53649 1.00000
Ni2 Ni 0.78596 0.24947 0.53649 1.00000
H1 H 0.15469 0.63024 0.52445 1.00000
H2 H 0.30070 0.26500 0.03570 1.00000
H3 H 0.34757 0.87049 0.47708 1.00000
H4 H 0.89420 0.36976 0.52445 1.00000
H5 H 0.77070 0.73500 0.03570 1.00000
H6 H 0.60659 0.12951 0.47708 1.00000
H7 H 0.33142 0.50000 0.83142 1.00000
Os1 Os 0.64030 0.60842 0.03188 1.00000
Os2 Os 0.42345 0.39158 0.03188 1.00000
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