Mg2HIr7
Alexandria ALEXAlex-ID: agm007264722 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_677_spg2
MgIr7 MgIr3 Mg3(H6Ir)2
2024-07-09 23:00:59.275815
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007264722).
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 agm007264722
data_agm007264722
_cell_length_a 5.21148
_cell_length_b 5.21148
_cell_length_c 7.60488
_cell_angle_alpha 62.09675
_cell_angle_beta 62.09675
_cell_angle_gamma 60.59204
_cell_volume 151.20961
_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 0.69128 0.72993 0.91342 1.00000
Mg2 Mg 0.27007 0.30872 0.08658 1.00000
H1 H 0.74374 0.25626 0.50000 1.00000
Ir1 Ir 0.61525 0.21456 0.31323 1.00000
Ir2 Ir 0.68233 0.67802 0.31160 1.00000
Ir3 Ir 0.78544 0.38475 0.68677 1.00000
Ir4 Ir 0.11612 0.74156 0.37054 1.00000
Ir5 Ir 0.32198 0.31767 0.68840 1.00000
Ir6 Ir 0.25844 0.88388 0.62946 1.00000
Ir7 Ir 0.01466 0.98534 0.00000 1.00000
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