NpSi2Au
Alexandria ALEXAlex-ID: agm005753209 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_9189_spg62
Np(SiAu)2 NpSi3 NpSi
2023-07-13 13:33:20.792094
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753209).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005753209
data_agm005753209
_cell_length_a 4.15245
_cell_length_b 10.73888
_cell_length_c 13.44520
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 599.55689
_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 0.75000 0.45496 0.69208 1.00000
Np2 Np 0.25000 0.95496 0.80792 1.00000
Np3 Np 0.25000 0.54504 0.30792 1.00000
Np4 Np 0.75000 0.04504 0.19208 1.00000
Np5 Np 0.75000 0.23781 0.95195 1.00000
Np6 Np 0.25000 0.73781 0.54805 1.00000
Np7 Np 0.25000 0.76219 0.04805 1.00000
Np8 Np 0.75000 0.26219 0.45195 1.00000
Si1 Si 0.75000 0.95757 0.97684 1.00000
Si2 Si 0.25000 0.45757 0.52316 1.00000
Si3 Si 0.25000 0.04243 0.02316 1.00000
Si4 Si 0.75000 0.54243 0.47684 1.00000
Si5 Si 0.75000 0.77545 0.88631 1.00000
Si6 Si 0.25000 0.27545 0.61369 1.00000
Si7 Si 0.25000 0.22455 0.11369 1.00000
Si8 Si 0.75000 0.72455 0.38631 1.00000
Si9 Si 0.75000 0.75461 0.70623 1.00000
Si10 Si 0.25000 0.25461 0.79377 1.00000
Si11 Si 0.25000 0.24539 0.29377 1.00000
Si12 Si 0.75000 0.74539 0.20623 1.00000
Si13 Si 0.75000 0.94667 0.63105 1.00000
Si14 Si 0.25000 0.44667 0.86895 1.00000
Si15 Si 0.25000 0.05333 0.36895 1.00000
Si16 Si 0.75000 0.55333 0.13105 1.00000
Au1 Au 0.75000 0.55442 0.93773 1.00000
Au2 Au 0.25000 0.05442 0.56227 1.00000
Au3 Au 0.25000 0.44558 0.06227 1.00000
Au4 Au 0.75000 0.94558 0.43773 1.00000
Au5 Au 0.75000 0.34599 0.22132 1.00000
Au6 Au 0.25000 0.84599 0.27868 1.00000
Au7 Au 0.25000 0.65401 0.77868 1.00000
Au8 Au 0.75000 0.15401 0.72132 1.00000
