Co4Ni5Se12
Alexandria ALEXAlex-ID: agm009447285 · 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
A4B5C12_18_spg12
Co4Ni5Se12
2024-11-09 17:38:31.812149
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009447285).
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 agm009447285
data_agm009447285
_cell_length_a 6.99564
_cell_length_b 6.99564
_cell_length_c 17.32326
_cell_angle_alpha 90.10259
_cell_angle_beta 90.10259
_cell_angle_gamma 59.91600
_cell_volume 733.57757
_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
Co1 Co 0.16658 0.16658 0.33391 1.00000
Co2 Co 0.83342 0.83342 0.66609 1.00000
Co3 Co 0.00000 0.50000 0.00000 1.00000
Co4 Co 0.66673 0.16604 0.33368 1.00000
Co5 Co 0.33327 0.83396 0.66632 1.00000
Co6 Co 0.50000 0.00000 0.00000 1.00000
Co7 Co 0.16604 0.66673 0.33368 1.00000
Co8 Co 0.83396 0.33327 0.66632 1.00000
Ni1 Ni 0.66670 0.66670 0.83268 1.00000
Ni2 Ni 0.33330 0.33330 0.16732 1.00000
Ni3 Ni 0.00000 0.00000 0.50000 1.00000
Ni4 Ni 0.50000 0.50000 0.00000 1.00000
Ni5 Ni 0.33330 0.33330 0.54111 1.00000
Ni6 Ni 0.99970 0.99970 0.87403 1.00000
Ni7 Ni 0.66609 0.66609 0.20762 1.00000
Ni8 Ni 0.33391 0.33391 0.79238 1.00000
Ni9 Ni 0.00030 0.00030 0.12597 1.00000
Ni10 Ni 0.66670 0.66670 0.45889 1.00000
Se1 Se 0.15529 0.15529 0.58782 1.00000
Se2 Se 0.82115 0.82115 0.92093 1.00000
Se3 Se 0.48806 0.48806 0.25536 1.00000
Se4 Se 0.00005 0.00005 0.73980 1.00000
Se5 Se 0.66925 0.66925 0.07392 1.00000
Se6 Se 0.33331 0.33331 0.40722 1.00000
Se7 Se 0.15505 0.69017 0.58783 1.00000
Se8 Se 0.82503 0.35627 0.92012 1.00000
Se9 Se 0.48754 0.02343 0.25486 1.00000
Se10 Se 0.69017 0.15505 0.58783 1.00000
Se11 Se 0.35627 0.82503 0.92012 1.00000
Se12 Se 0.02343 0.48754 0.25486 1.00000
Se13 Se 0.51194 0.51194 0.74464 1.00000
Se14 Se 0.17885 0.17885 0.07907 1.00000
Se15 Se 0.84471 0.84471 0.41218 1.00000
Se16 Se 0.66669 0.66669 0.59278 1.00000
Se17 Se 0.33075 0.33075 0.92608 1.00000
Se18 Se 0.99995 0.99995 0.26020 1.00000
Se19 Se 0.51246 0.97657 0.74514 1.00000
Se20 Se 0.17497 0.64373 0.07988 1.00000
Se21 Se 0.84495 0.30983 0.41217 1.00000
Se22 Se 0.97657 0.51246 0.74514 1.00000
Se23 Se 0.64373 0.17497 0.07988 1.00000
Se24 Se 0.30983 0.84495 0.41217 1.00000
