NpSi(H3Ir)2
Alexandria ALEXAlex-ID: agm008003832 · 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_690_spg15
NpH6Ir Np6Si19Ir30 SiH20 Si5Ir4
2024-03-05 19:27:44.015068
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008003832).
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 agm008003832
data_agm008003832
_cell_length_a 6.88907
_cell_length_b 6.88907
_cell_length_c 4.32007
_cell_angle_alpha 86.87894
_cell_angle_beta 86.87894
_cell_angle_gamma 115.46713
_cell_volume 184.13997
_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
Np1 Np 0.17085 0.82915 0.75000 1.00000
Np2 Np 0.82915 0.17085 0.25000 1.00000
Si1 Si 0.61365 0.38635 0.75000 1.00000
Si2 Si 0.38635 0.61365 0.25000 1.00000
H1 H 0.67585 0.03933 0.80043 1.00000
H2 H 0.96067 0.32415 0.69957 1.00000
H3 H 0.32415 0.96067 0.19957 1.00000
H4 H 0.03933 0.67585 0.30043 1.00000
H5 H 0.84839 0.84728 0.99529 1.00000
H6 H 0.15272 0.15161 0.50471 1.00000
H7 H 0.15161 0.15272 0.00471 1.00000
H8 H 0.84728 0.84839 0.49529 1.00000
H9 H 0.49820 0.86049 0.49312 1.00000
H10 H 0.13951 0.50180 0.00688 1.00000
H11 H 0.50180 0.13951 0.50688 1.00000
H12 H 0.86049 0.49820 0.99312 1.00000
Ir1 Ir 0.77640 0.61415 0.26853 1.00000
Ir2 Ir 0.38585 0.22360 0.23147 1.00000
Ir3 Ir 0.22360 0.38585 0.73147 1.00000
Ir4 Ir 0.61415 0.77640 0.76853 1.00000
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