Np2H5Ir2
Alexandria ALEXAlex-ID: agm007288124 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_627_spg2
NpH3 NpIr2 NpH6Ir
2024-03-05 12:25:17.535262
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007288124).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007288124
data_agm007288124
_cell_length_a 4.82331
_cell_length_b 4.93981
_cell_length_c 4.77794
_cell_angle_alpha 69.14356
_cell_angle_beta 77.37573
_cell_angle_gamma 79.68152
_cell_volume 103.16638
_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 0.20581 0.26817 0.54133 1.00000
Np2 Np 0.79419 0.73183 0.45867 1.00000
H1 H 0.73732 0.22616 0.50376 1.00000
H2 H 0.26268 0.77384 0.49624 1.00000
H3 H 0.50039 0.64097 0.12625 1.00000
H4 H 0.49961 0.35903 0.87375 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.23438 0.67784 0.89001 1.00000
Ir2 Ir 0.76562 0.32216 0.10999 1.00000
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