NpH7Ir5
Alexandria ALEXAlex-ID: agm007346487 · 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
AB5C7_320_spg1
NpH6Ir Ir H2
2024-03-16 02:07:13.723411
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007346487).
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 agm007346487
data_agm007346487
_cell_length_a 5.43615
_cell_length_b 5.49582
_cell_length_c 4.83218
_cell_angle_alpha 93.09645
_cell_angle_beta 96.68116
_cell_angle_gamma 117.97401
_cell_volume 125.65889
_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 0.99691 0.96738 0.72604 1.00000
H1 H 0.96588 0.38344 0.71982 1.00000
H2 H 0.04626 0.61996 0.43890 1.00000
H3 H 0.18784 0.87166 0.13210 1.00000
H4 H 0.74294 0.77261 0.13531 1.00000
H5 H 0.93534 0.16836 0.18801 1.00000
H6 H 0.57080 0.93461 0.49509 1.00000
H7 H 0.61040 0.53983 0.52017 1.00000
Ir1 Ir 0.56762 0.97910 0.12342 1.00000
Ir2 Ir 0.32589 0.59885 0.64167 1.00000
Ir3 Ir 0.48541 0.42881 0.14202 1.00000
Ir4 Ir 0.54494 0.22362 0.64938 1.00000
Ir5 Ir 0.01976 0.51177 0.08806 1.00000
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