MgH4Ir3
Alexandria ALEXAlex-ID: agm006138779 · 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
AB3C4_753_spg8
Mg3(H6Ir)2 Ir
2023-07-26 21:28:24.452539
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006138779).
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
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# CIF generated by HEAS from Alexandria entry agm006138779
data_agm006138779
_cell_length_a 6.69201
_cell_length_b 2.79887
_cell_length_c 4.82502
_cell_angle_alpha 106.94603
_cell_angle_beta 101.25872
_cell_angle_gamma 102.04467
_cell_volume 81.31711
_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
Mg1 Mg 0.73655 0.13346 0.37635 1.00000
H1 H 0.91744 0.64664 0.22371 1.00000
H2 H 0.05093 0.43742 0.66916 1.00000
H3 H 0.17709 0.72170 0.11372 1.00000
H4 H 0.69146 0.33215 0.81679 1.00000
Ir1 Ir 0.50845 0.70016 0.73903 1.00000
Ir2 Ir 0.13940 0.89405 0.49605 1.00000
Ir3 Ir 0.35952 0.32060 0.12863 1.00000
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