Zr3O
Alexandria ALEXAlex-ID: agm003296463 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_1756_spg121
Zr3O
2022-01-19 12:41:25.733008
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003296463).
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 agm003296463
data_agm003296463
_cell_length_a 5.63040
_cell_length_b 8.04999
_cell_length_c 8.04999
_cell_angle_alpha 82.97512
_cell_angle_beta 69.53013
_cell_angle_gamma 69.53013
_cell_volume 320.24068
_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 0.42329 0.99972 0.78035 1.00000
Zr2 Zr 0.20336 0.00028 0.21965 1.00000
Zr3 Zr 0.79636 0.78035 0.00028 1.00000
Zr4 Zr 0.57698 0.21965 0.99972 1.00000
Zr5 Zr 0.50065 0.36917 0.63011 1.00000
Zr6 Zr 0.49993 0.63083 0.36989 1.00000
Zr7 Zr 0.86924 0.63011 0.63083 1.00000
Zr8 Zr 0.13018 0.36989 0.36917 1.00000
Zr9 Zr 0.00592 0.99961 0.63772 1.00000
Zr10 Zr 0.64324 0.00039 0.36228 1.00000
Zr11 Zr 0.35636 0.63772 0.00039 1.00000
Zr12 Zr 0.99447 0.36228 0.99961 1.00000
O1 O 0.00017 0.18148 0.81812 1.00000
O2 O 0.99976 0.81852 0.18188 1.00000
O3 O 0.18171 0.81812 0.81852 1.00000
O4 O 0.81835 0.18188 0.18148 1.00000
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