Mg6Zr8O
Alexandria ALEXAlex-ID: agm072912004 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_38_spg148
MgZr Zr3O MgO
2024-10-07 00:59:17.103182
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072912004).
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 agm072912004
data_agm072912004
_cell_length_a 7.14035
_cell_length_b 7.14035
_cell_length_c 7.14035
_cell_angle_alpha 72.41083
_cell_angle_beta 72.41083
_cell_angle_gamma 72.41083
_cell_volume 321.77258
_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
Mg1 Mg 0.60635 0.46215 0.17544 1.00000
Mg2 Mg 0.17544 0.60635 0.46215 1.00000
Mg3 Mg 0.46215 0.17544 0.60635 1.00000
Mg4 Mg 0.39365 0.53785 0.82456 1.00000
Mg5 Mg 0.82456 0.39365 0.53785 1.00000
Mg6 Mg 0.53785 0.82456 0.39365 1.00000
Zr1 Zr 0.24902 0.24902 0.24902 1.00000
Zr2 Zr 0.75098 0.75098 0.75098 1.00000
Zr3 Zr 0.04814 0.32147 0.89481 1.00000
Zr4 Zr 0.89481 0.04814 0.32147 1.00000
Zr5 Zr 0.32147 0.89481 0.04814 1.00000
Zr6 Zr 0.95186 0.67853 0.10519 1.00000
Zr7 Zr 0.10519 0.95186 0.67853 1.00000
Zr8 Zr 0.67853 0.10519 0.95186 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
获取直接链接