Al(H3Ir4)2
Alexandria ALEXAlex-ID: agm006622073 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_500_spg12
AlH6Ir Ir
2024-02-28 06:33:10.722049
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006622073).
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 agm006622073
data_agm006622073
_cell_length_a 4.61883
_cell_length_b 5.42664
_cell_length_c 7.00416
_cell_angle_alpha 95.08538
_cell_angle_beta 111.39288
_cell_angle_gamma 99.93933
_cell_volume 158.79358
_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
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.09700 0.36366 0.72828 1.00000
H2 H 0.17477 0.35010 0.45792 1.00000
H3 H 0.53634 0.84335 0.12263 1.00000
H4 H 0.46366 0.15665 0.87737 1.00000
H5 H 0.82523 0.64990 0.54208 1.00000
H6 H 0.90300 0.63634 0.27172 1.00000
Ir1 Ir 0.84585 0.09755 0.33606 1.00000
Ir2 Ir 0.61476 0.65713 0.71374 1.00000
Ir3 Ir 0.70184 0.17237 0.66541 1.00000
Ir4 Ir 0.75967 0.40384 0.05285 1.00000
Ir5 Ir 0.24033 0.59616 0.94715 1.00000
Ir6 Ir 0.29816 0.82763 0.33459 1.00000
Ir7 Ir 0.38524 0.34287 0.28626 1.00000
Ir8 Ir 0.15415 0.90245 0.66394 1.00000
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