Np2H5Pt2
Alexandria ALEXAlex-ID: agm007057331 · 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
A2B2C5_481_spg12
Np(HPt)3 NpH3 NpPt3
2024-01-27 20:40:08.777654
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007057331).
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 agm007057331
data_agm007057331
_cell_length_a 3.70305
_cell_length_b 5.88495
_cell_length_c 4.99516
_cell_angle_alpha 105.01314
_cell_angle_beta 90.06468
_cell_angle_gamma 108.21730
_cell_volume 99.46973
_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 0.40389 0.80736 0.66670 1.00000
Np2 Np 0.59611 0.19264 0.33330 1.00000
H1 H 0.36741 0.73523 0.14351 1.00000
H2 H 0.63259 0.26477 0.85649 1.00000
H3 H 0.19430 0.39003 0.53814 1.00000
H4 H 0.80570 0.60997 0.46186 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.14782 0.29474 0.87122 1.00000
Pt2 Pt 0.85218 0.70526 0.12878 1.00000
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