ZnIn(H3Ir)2
Alexandria ALEXAlex-ID: agm007464192 · 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
ABC2D6_571_spg15
InH6Ir ZnIr
2024-03-26 07:14:58.858760
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007464192).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007464192
data_agm007464192
_cell_length_a 6.55770
_cell_length_b 6.55770
_cell_length_c 5.09304
_cell_angle_alpha 98.14637
_cell_angle_beta 98.14637
_cell_angle_gamma 95.15980
_cell_volume 213.26360
_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 0.73886 0.26114 0.75000 1.00000
Zn2 Zn 0.26114 0.73886 0.25000 1.00000
In1 In 0.07714 0.92286 0.75000 1.00000
In2 In 0.92286 0.07714 0.25000 1.00000
H1 H 0.00564 0.50810 0.78635 1.00000
H2 H 0.49190 0.99436 0.71365 1.00000
H3 H 0.99436 0.49190 0.21365 1.00000
H4 H 0.50810 0.00564 0.28635 1.00000
H5 H 0.23593 0.33453 0.68426 1.00000
H6 H 0.66547 0.76407 0.81574 1.00000
H7 H 0.76407 0.66547 0.31574 1.00000
H8 H 0.33453 0.23593 0.18426 1.00000
H9 H 0.35226 0.50708 0.03547 1.00000
H10 H 0.49292 0.64774 0.46453 1.00000
H11 H 0.64774 0.49292 0.96453 1.00000
H12 H 0.50708 0.35226 0.53547 1.00000
Ir1 Ir 0.34495 0.13837 0.50349 1.00000
Ir2 Ir 0.86163 0.65505 0.99651 1.00000
Ir3 Ir 0.65505 0.86163 0.49651 1.00000
Ir4 Ir 0.13837 0.34495 0.00349 1.00000
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