Zr6Ga3Co
Alexandria ALEXAlex-ID: agm003580366 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_295_spg58
Zr3Ga2 Zr6Ga2Co ZrCo
2022-03-28 22:10:42.217579
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003580366).
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 agm003580366
data_agm003580366
_cell_length_a 5.49617
_cell_length_b 7.74568
_cell_length_c 9.60729
_cell_angle_alpha 90.00000
_cell_angle_beta 88.05143
_cell_angle_gamma 90.00000
_cell_volume 408.76061
_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
Zr1 Zr 0.60814 0.16469 0.93863 1.00000
Zr2 Zr 0.59604 0.18609 0.56363 1.00000
Zr3 Zr 0.64592 0.45611 0.26112 1.00000
Zr4 Zr 0.35408 0.54389 0.73888 1.00000
Zr5 Zr 0.40396 0.81391 0.43637 1.00000
Zr6 Zr 0.39186 0.83531 0.06137 1.00000
Zr7 Zr 0.10814 0.33531 0.43863 1.00000
Zr8 Zr 0.09604 0.31391 0.06363 1.00000
Zr9 Zr 0.14592 0.04389 0.76112 1.00000
Zr10 Zr 0.85408 0.95611 0.23888 1.00000
Zr11 Zr 0.90396 0.68609 0.93637 1.00000
Zr12 Zr 0.89186 0.66469 0.56137 1.00000
Ga1 Ga 0.60958 0.88195 0.74212 1.00000
Ga2 Ga 0.50000 0.50000 0.00000 1.00000
Ga3 Ga 0.39042 0.11805 0.25788 1.00000
Ga4 Ga 0.10958 0.61805 0.24212 1.00000
Ga5 Ga 0.00000 0.00000 0.50000 1.00000
Ga6 Ga 0.89042 0.38195 0.75788 1.00000
Co1 Co 0.50000 0.50000 0.50000 1.00000
Co2 Co 0.00000 0.00000 0.00000 1.00000
