PuIn(H3Ir)2
Alexandria ALEXAlex-ID: agm007906504 · 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_574_spg15
In2Ir PuH6Ir Ir
2024-06-24 12:00:41.917127
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007906504).
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 agm007906504
data_agm007906504
_cell_length_a 6.34153
_cell_length_b 6.34153
_cell_length_c 5.81753
_cell_angle_alpha 78.83944
_cell_angle_beta 78.83944
_cell_angle_gamma 108.15506
_cell_volume 209.85785
_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
Pu1 Pu 0.85440 0.14560 0.25000 1.00000
Pu2 Pu 0.14560 0.85440 0.75000 1.00000
In1 In 0.34223 0.65777 0.25000 1.00000
In2 In 0.65777 0.34223 0.75000 1.00000
H1 H 0.44101 0.01174 0.38200 1.00000
H2 H 0.98826 0.55899 0.11800 1.00000
H3 H 0.55899 0.98826 0.61800 1.00000
H4 H 0.01174 0.44101 0.88200 1.00000
H5 H 0.18645 0.19289 0.42637 1.00000
H6 H 0.80711 0.81355 0.07363 1.00000
H7 H 0.81355 0.80711 0.57363 1.00000
H8 H 0.19289 0.18645 0.92637 1.00000
H9 H 0.53272 0.33787 0.12738 1.00000
H10 H 0.66213 0.46728 0.37262 1.00000
H11 H 0.46728 0.66213 0.87262 1.00000
H12 H 0.33787 0.53272 0.62738 1.00000
Ir1 Ir 0.09417 0.31716 0.66286 1.00000
Ir2 Ir 0.68284 0.90583 0.83714 1.00000
Ir3 Ir 0.90583 0.68284 0.33714 1.00000
Ir4 Ir 0.31716 0.09417 0.16286 1.00000
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