PmZr2IO8
Alexandria ALEXAlex-ID: agm004904651 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_894_spg65
PmIO4 ZrO2
2023-01-06 15:51:15.331391
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004904651).
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 agm004904651
data_agm004904651
_cell_length_a 5.03520
_cell_length_b 5.03298
_cell_length_c 6.77587
_cell_angle_alpha 90.00119
_cell_angle_beta 90.00115
_cell_angle_gamma 89.15548
_cell_volume 171.69563
_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
Pm1 Pm 0.00000 0.00000 0.50000 1.00000
Zr1 Zr 0.50002 0.50002 0.74865 1.00000
Zr2 Zr 0.49998 0.49998 0.25135 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
O1 O 0.20033 0.79827 0.22686 1.00000
O2 O 0.69581 0.69706 0.00001 1.00000
O3 O 0.79973 0.20179 0.22686 1.00000
O4 O 0.79967 0.20173 0.77314 1.00000
O5 O 0.30419 0.30294 0.99999 1.00000
O6 O 0.20027 0.79821 0.77314 1.00000
O7 O 0.67722 0.67882 0.50000 1.00000
O8 O 0.32278 0.32118 0.50000 1.00000
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