Na3Ni6As5
Alexandria ALEXAlex-ID: agm005708332 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C6_15_spg59
Na(NiAs)2 NaNi5As3 Na3As
2023-06-30 11:57:24.089855
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005708332).
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 agm005708332
data_agm005708332
_cell_length_a 3.88426
_cell_length_b 9.70857
_cell_length_c 11.99324
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 452.27192
_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
Na1 Na 0.00000 0.24814 0.64956 1.00000
Na2 Na 0.50000 0.75186 0.14956 1.00000
Na3 Na 0.50000 0.75186 0.85044 1.00000
Na4 Na 0.00000 0.25372 0.00000 1.00000
Na5 Na 0.50000 0.74628 0.50000 1.00000
Na6 Na 0.00000 0.24814 0.35044 1.00000
Ni1 Ni 0.00000 0.01255 0.82682 1.00000
Ni2 Ni 0.50000 0.98745 0.67318 1.00000
Ni3 Ni 0.50000 0.40153 0.80335 1.00000
Ni4 Ni 0.50000 0.49749 0.00000 1.00000
Ni5 Ni 0.00000 0.50251 0.50000 1.00000
Ni6 Ni 0.00000 0.59847 0.69665 1.00000
Ni7 Ni 0.00000 0.59847 0.30335 1.00000
Ni8 Ni 0.50000 0.02997 0.00000 1.00000
Ni9 Ni 0.00000 0.01255 0.17318 1.00000
Ni10 Ni 0.50000 0.40153 0.19665 1.00000
Ni11 Ni 0.00000 0.97003 0.50000 1.00000
Ni12 Ni 0.50000 0.98745 0.32682 1.00000
As1 As 0.00000 0.51530 0.87915 1.00000
As2 As 0.00000 0.84739 0.67576 1.00000
As3 As 0.00000 0.89803 0.00000 1.00000
As4 As 0.50000 0.48470 0.62085 1.00000
As5 As 0.50000 0.10197 0.50000 1.00000
As6 As 0.00000 0.51530 0.12085 1.00000
As7 As 0.50000 0.48470 0.37915 1.00000
As8 As 0.00000 0.84739 0.32424 1.00000
As9 As 0.50000 0.15261 0.82424 1.00000
As10 As 0.50000 0.15261 0.17576 1.00000
