Ni5As2Se
Alexandria ALEXAlex-ID: agm005952902 · 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
AB2C5_1330_spg62
Ni5As2 Ni3Se2 Ni11As8
2023-09-02 14:46:28
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005952902).
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 agm005952902
data_agm005952902
_cell_length_a 3.84073
_cell_length_b 7.71465
_cell_length_c 16.24816
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00004
_cell_volume 481.43105
_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
Ni1 Ni 0.25000 0.37300 0.33617 1.00000
Ni2 Ni 0.25000 0.38243 0.00453 1.00000
Ni3 Ni 0.25000 0.36052 0.82906 1.00000
Ni4 Ni 0.25000 0.37099 0.50424 1.00000
Ni5 Ni 0.75000 0.10718 0.16821 1.00000
Ni6 Ni 0.25000 0.39282 0.66821 1.00000
Ni7 Ni 0.75000 0.12901 0.00424 1.00000
Ni8 Ni 0.75000 0.13948 0.32906 1.00000
Ni9 Ni 0.75000 0.11757 0.50453 1.00000
Ni10 Ni 0.75000 0.12700 0.83617 1.00000
Ni11 Ni 0.25000 0.87300 0.16383 1.00000
Ni12 Ni 0.25000 0.88243 0.49547 1.00000
Ni13 Ni 0.25000 0.86052 0.67094 1.00000
Ni14 Ni 0.25000 0.87099 0.99576 1.00000
Ni15 Ni 0.75000 0.60718 0.33179 1.00000
Ni16 Ni 0.25000 0.89282 0.83179 1.00000
Ni17 Ni 0.75000 0.62901 0.49576 1.00000
Ni18 Ni 0.75000 0.63948 0.17094 1.00000
Ni19 Ni 0.75000 0.61757 0.99547 1.00000
Ni20 Ni 0.75000 0.62700 0.66383 1.00000
As1 As 0.75000 0.36828 0.42162 1.00000
As2 As 0.75000 0.37453 0.74844 1.00000
As3 As 0.25000 0.12547 0.24844 1.00000
As4 As 0.25000 0.13172 0.92162 1.00000
As5 As 0.75000 0.86828 0.07838 1.00000
As6 As 0.75000 0.87453 0.75156 1.00000
As7 As 0.25000 0.62547 0.25156 1.00000
As8 As 0.25000 0.63172 0.57838 1.00000
Se1 Se 0.75000 0.37699 0.09287 1.00000
Se2 Se 0.25000 0.12301 0.59287 1.00000
Se3 Se 0.75000 0.87699 0.40713 1.00000
Se4 Se 0.25000 0.62301 0.90713 1.00000
