ZnIn(H4Ir)2
Alexandria ALEXAlex-ID: agm007604148 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_2087_spg1
Zn2H5Ir InH6Ir Ir ZnIr
2024-03-06 01:10:15.071603
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007604148).
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 agm007604148
data_agm007604148
_cell_length_a 4.58779
_cell_length_b 4.42710
_cell_length_c 6.41695
_cell_angle_alpha 92.37582
_cell_angle_beta 73.12966
_cell_angle_gamma 111.35103
_cell_volume 115.86108
_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
Zn1 Zn 0.09700 0.05467 0.24890 1.00000
In1 In 0.27245 0.41090 0.66779 1.00000
H1 H 0.68573 0.96474 0.39934 1.00000
H2 H 0.74171 0.52421 0.11904 1.00000
H3 H 0.70195 0.07679 0.69512 1.00000
H4 H 0.28509 0.95291 0.89849 1.00000
H5 H 0.69611 0.96238 0.02681 1.00000
H6 H 0.17753 0.80536 0.44578 1.00000
H7 H 0.13227 0.48846 0.18053 1.00000
H8 H 0.77287 0.59653 0.75537 1.00000
Ir1 Ir 0.45165 0.69348 0.26389 1.00000
Ir2 Ir 0.60879 0.25982 0.91096 1.00000
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