ThCu(H4Ir)2
Alexandria ALEXAlex-ID: agm004875773 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_697_spg12
ThH6Ir CuH6Ir Ir Cu
2023-01-01 22:27:04.946954
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875773).
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 agm004875773
data_agm004875773
_cell_length_a 4.51221
_cell_length_b 4.63322
_cell_length_c 6.18835
_cell_angle_alpha 68.28882
_cell_angle_beta 68.61867
_cell_angle_gamma 60.86023
_cell_volume 102.23582
_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
Th1 Th 0.50000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.94159 0.43023 0.68659 1.00000
H2 H 0.75359 0.39447 0.09835 1.00000
H3 H 0.05841 0.56977 0.31341 1.00000
H4 H 0.24641 0.60553 0.90165 1.00000
H5 H 0.58167 0.03239 0.31353 1.00000
H6 H 0.41833 0.96761 0.68647 1.00000
H7 H 0.07241 0.03239 0.31353 1.00000
H8 H 0.92759 0.96761 0.68647 1.00000
Ir1 Ir 0.28746 0.27735 0.14773 1.00000
Ir2 Ir 0.71254 0.72265 0.85227 1.00000
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