ZnIn(H4Ir)2
Alexandria ALEXAlex-ID: agm007475666 · 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
ABC2D8_2086_spg8
Zn2H5Ir InH6Ir Ir ZnIr
2024-03-06 00:58:45.571278
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007475666).
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 agm007475666
data_agm007475666
_cell_length_a 7.40295
_cell_length_b 7.40295
_cell_length_c 5.07390
_cell_angle_alpha 93.74655
_cell_angle_beta 93.74655
_cell_angle_gamma 30.83978
_cell_volume 142.22086
_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 0.47559 0.47559 0.89120 1.00000
In1 In 0.22954 0.22954 0.30898 1.00000
H1 H 0.35109 0.35109 0.07181 1.00000
H2 H 0.51394 0.51394 0.55300 1.00000
H3 H 0.08476 0.08476 0.50473 1.00000
H4 H 0.93848 0.93848 0.27335 1.00000
H5 H 0.86547 0.31017 0.93314 1.00000
H6 H 0.64312 0.10038 0.57373 1.00000
H7 H 0.31017 0.86547 0.93314 1.00000
H8 H 0.10038 0.64312 0.57373 1.00000
Ir1 Ir 0.05433 0.05433 0.18053 1.00000
Ir2 Ir 0.41299 0.41299 0.37276 1.00000
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