Zn3H9Ir4
Alexandria ALEXAlex-ID: agm006368552 · 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
A3B4C9_77_spg1
ZnH5Ir Zn2H5Ir Ir
2024-02-25 06:44:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006368552).
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 agm006368552
data_agm006368552
_cell_length_a 4.43085
_cell_length_b 4.86231
_cell_length_c 7.64154
_cell_angle_alpha 83.35838
_cell_angle_beta 106.93371
_cell_angle_gamma 113.74835
_cell_volume 144.15634
_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 0.94257 0.08413 0.82266 1.00000
Zn2 Zn 0.62363 0.80802 0.48757 1.00000
Zn3 Zn 0.88691 0.37380 0.32008 1.00000
H1 H 0.40013 0.86982 0.94913 1.00000
H2 H 0.44747 0.32255 0.00432 1.00000
H3 H 0.90701 0.32171 0.01382 1.00000
H4 H 0.30295 0.10342 0.54646 1.00000
H5 H 0.30657 0.48080 0.66966 1.00000
H6 H 0.85011 0.48127 0.66243 1.00000
H7 H 0.19843 0.84648 0.14644 1.00000
H8 H 0.39118 0.30633 0.28721 1.00000
H9 H 0.74808 0.88235 0.13927 1.00000
Ir1 Ir 0.25668 0.82326 0.71443 1.00000
Ir2 Ir 0.09287 0.94430 0.32428 1.00000
Ir3 Ir 0.65620 0.46035 0.82940 1.00000
Ir4 Ir 0.33680 0.56520 0.10423 1.00000
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