ZrCdWO6
Alexandria ALEXAlex-ID: agm005076972 · 空间群: P4_2nm (#102)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_13_spg102
CdWO4 ZrO2
2022-08-10 00:12:04.860309
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005076972).
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
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# CIF generated by HEAS from Alexandria entry agm005076972
data_agm005076972
_cell_length_a 4.96145
_cell_length_b 4.96145
_cell_length_c 9.69801
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 238.72592
_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 0.50000 0.50000 0.16903 1.00000
Zr2 Zr 0.00000 0.00000 0.66903 1.00000
Cd1 Cd 0.50000 0.50000 0.49831 1.00000
Cd2 Cd 0.00000 0.00000 0.99831 1.00000
W1 W 0.50000 0.50000 0.83289 1.00000
W2 W 0.00000 0.00000 0.33289 1.00000
O1 O 0.17822 0.82178 0.48884 1.00000
O2 O 0.82178 0.17822 0.48884 1.00000
O3 O 0.32178 0.32178 0.98884 1.00000
O4 O 0.67822 0.67822 0.98884 1.00000
O5 O 0.20118 0.79882 0.19337 1.00000
O6 O 0.79882 0.20118 0.19337 1.00000
O7 O 0.29882 0.29882 0.69337 1.00000
O8 O 0.70118 0.70118 0.69337 1.00000
O9 O 0.77763 0.22237 0.81767 1.00000
O10 O 0.22237 0.77763 0.81767 1.00000
O11 O 0.72237 0.72237 0.31767 1.00000
O12 O 0.27763 0.27763 0.31767 1.00000
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