Li2H7Ir
Alexandria ALEXAlex-ID: agm007299442 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_300_spg15
Li2H7Ir
2024-04-22 09:00:37.801429
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007299442).
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 agm007299442
data_agm007299442
_cell_length_a 6.05896
_cell_length_b 6.05896
_cell_length_c 8.33969
_cell_angle_alpha 61.70930
_cell_angle_beta 61.70930
_cell_angle_gamma 46.20091
_cell_volume 189.38442
_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
Li1 Li 0.69711 0.16384 0.98250 1.00000
Li2 Li 0.16384 0.69711 0.48250 1.00000
Li3 Li 0.83616 0.30289 0.51750 1.00000
Li4 Li 0.30289 0.83616 0.01750 1.00000
H1 H 0.33703 0.84946 0.51568 1.00000
H2 H 0.84946 0.33703 0.01568 1.00000
H3 H 0.79007 0.49988 0.23371 1.00000
H4 H 0.06962 0.12456 0.74041 1.00000
H5 H 0.58073 0.41927 0.75000 1.00000
H6 H 0.49988 0.79007 0.73371 1.00000
H7 H 0.87544 0.93038 0.75959 1.00000
H8 H 0.12456 0.06962 0.24041 1.00000
H9 H 0.50012 0.20993 0.26629 1.00000
H10 H 0.41927 0.58073 0.25000 1.00000
H11 H 0.93038 0.87544 0.25959 1.00000
H12 H 0.20993 0.50012 0.76629 1.00000
H13 H 0.15054 0.66297 0.98432 1.00000
H14 H 0.66297 0.15054 0.48432 1.00000
Ir1 Ir 0.24103 0.75897 0.75000 1.00000
Ir2 Ir 0.75897 0.24103 0.25000 1.00000
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