Zr6Ga23Ni12
Alexandria ALEXAlex-ID: agm009474086 · 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
A6B12C23_0_spg12
Zr4Ga20Ni11 ZrGa2Ni ZrGa3
2025-01-18 16:55:27
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009474086).
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 agm009474086
data_agm009474086
_cell_length_a 12.83090
_cell_length_b 12.83090
_cell_length_c 13.23458
_cell_angle_alpha 66.58636
_cell_angle_beta 113.41364
_cell_angle_gamma 161.99427
_cell_volume 616.59170
_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 0.45500 0.54500 0.30176 1.00000
Zr2 Zr 0.16705 0.83295 0.52644 1.00000
Zr3 Zr 0.82048 0.17952 0.91846 1.00000
Zr4 Zr 0.17952 0.82048 0.08154 1.00000
Zr5 Zr 0.83295 0.16705 0.47356 1.00000
Zr6 Zr 0.54500 0.45500 0.69824 1.00000
Ga1 Ga 0.59491 0.40509 0.95189 1.00000
Ga2 Ga 0.05630 0.94370 0.06357 1.00000
Ga3 Ga 0.85669 0.14331 0.72223 1.00000
Ga4 Ga 0.27294 0.72706 0.75361 1.00000
Ga5 Ga 0.04470 0.95530 0.32922 1.00000
Ga6 Ga 0.95530 0.04470 0.67078 1.00000
Ga7 Ga 0.23823 0.76177 0.91959 1.00000
Ga8 Ga 0.12383 0.87617 0.82784 1.00000
Ga9 Ga 0.87617 0.12383 0.17216 1.00000
Ga10 Ga 0.52383 0.47617 0.16473 1.00000
Ga11 Ga 0.40509 0.59491 0.04811 1.00000
Ga12 Ga 0.94370 0.05630 0.93643 1.00000
Ga13 Ga 0.57639 0.42361 0.50406 1.00000
Ga14 Ga 0.67380 0.32620 0.71052 1.00000
Ga15 Ga 0.00000 0.00000 0.50000 1.00000
Ga16 Ga 0.47617 0.52383 0.83527 1.00000
Ga17 Ga 0.71107 0.28893 0.43069 1.00000
Ga18 Ga 0.32620 0.67380 0.28948 1.00000
Ga19 Ga 0.76177 0.23823 0.08041 1.00000
Ga20 Ga 0.72706 0.27294 0.24639 1.00000
Ga21 Ga 0.28893 0.71107 0.56931 1.00000
Ga22 Ga 0.14331 0.85669 0.27777 1.00000
Ga23 Ga 0.42361 0.57639 0.49594 1.00000
Ni1 Ni 0.10096 0.89904 0.63126 1.00000
Ni2 Ni 0.67959 0.32041 0.90128 1.00000
Ni3 Ni 0.61588 0.38412 0.15198 1.00000
Ni4 Ni 0.96423 0.03577 0.13547 1.00000
Ni5 Ni 0.89904 0.10096 0.36874 1.00000
Ni6 Ni 0.39506 0.60494 0.64878 1.00000
Ni7 Ni 0.74951 0.25049 0.63675 1.00000
Ni8 Ni 0.32041 0.67959 0.09872 1.00000
Ni9 Ni 0.03577 0.96423 0.86453 1.00000
Ni10 Ni 0.60494 0.39506 0.35122 1.00000
Ni11 Ni 0.38412 0.61588 0.84802 1.00000
Ni12 Ni 0.25049 0.74951 0.36325 1.00000
