NbCo3
Alexandria ALEXAlex-ID: agm005285157 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_98_spg186
NbCo3
2023-05-09 13:08:40.570496
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285157).
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 agm005285157
data_agm005285157
_cell_length_a 4.71966
_cell_length_b 4.71966
_cell_length_c 15.46619
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 298.35615
_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
Nb1 Nb 0.00000 0.00000 0.09170 1.00000
Nb2 Nb 0.00000 0.00000 0.90830 1.00000
Nb3 Nb 0.66667 0.33333 0.35117 1.00000
Nb4 Nb 0.33333 0.66667 0.64883 1.00000
Nb5 Nb 0.33333 0.66667 0.84057 1.00000
Nb6 Nb 0.66667 0.33333 0.15943 1.00000
Co1 Co 0.83713 0.67426 0.74699 1.00000
Co2 Co 0.83713 0.16287 0.74699 1.00000
Co3 Co 0.32574 0.16287 0.74699 1.00000
Co4 Co 0.16287 0.32574 0.25301 1.00000
Co5 Co 0.16287 0.83713 0.25301 1.00000
Co6 Co 0.67426 0.83713 0.25301 1.00000
Co7 Co 0.50000 0.00000 0.50000 1.00000
Co8 Co 0.50000 0.50000 0.50000 1.00000
Co9 Co 0.00000 0.50000 0.50000 1.00000
Co10 Co 0.50000 0.00000 0.00000 1.00000
Co11 Co 0.50000 0.50000 0.00000 1.00000
Co12 Co 0.00000 0.50000 0.00000 1.00000
Co13 Co 0.66667 0.33333 0.62476 1.00000
Co14 Co 0.33333 0.66667 0.37524 1.00000
Co15 Co 0.33333 0.66667 0.12833 1.00000
Co16 Co 0.66667 0.33333 0.87167 1.00000
Co17 Co 0.00000 0.00000 0.58531 1.00000
Co18 Co 0.00000 0.00000 0.41469 1.00000
