Hf2ZrO6
Alexandria ALEXAlex-ID: agm005655058 · 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
AB2C6_3030_spg12
ZrO2 HfO2
2023-07-09 02:52:14.079810
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005655058).
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 agm005655058
data_agm005655058
_cell_length_a 3.81941
_cell_length_b 5.62726
_cell_length_c 6.51634
_cell_angle_alpha 68.16892
_cell_angle_beta 72.95849
_cell_angle_gamma 70.16169
_cell_volume 120.04119
_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
Hf1 Hf 0.17937 0.76844 0.87283 1.00000
Hf2 Hf 0.82063 0.23156 0.12717 1.00000
Zr1 Zr 0.00000 0.50000 0.50000 1.00000
O1 O 0.73726 0.64092 0.88455 1.00000
O2 O 0.26274 0.35908 0.11545 1.00000
O3 O 0.98142 0.83214 0.20502 1.00000
O4 O 0.36720 0.68817 0.57743 1.00000
O5 O 0.01858 0.16786 0.79498 1.00000
O6 O 0.63280 0.31183 0.42257 1.00000
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