YbZr2O6
Alexandria ALEXAlex-ID: agm002301902 · 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_106_spg12
Yb4Zr3O12 YbO6 ZrO2
2019-01-06 14:31:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002301902).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002301902
data_agm002301902
_cell_length_a 4.25795
_cell_length_b 5.64355
_cell_length_c 7.18293
_cell_angle_alpha 123.41254
_cell_angle_beta 89.99734
_cell_angle_gamma 112.16698
_cell_volume 128.52208
_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
Yb1 Yb 0.00000 0.00000 0.00000 1.00000
O1 O 0.73410 0.46827 0.61609 1.00000
O2 O 0.26590 0.53173 0.38391 1.00000
O3 O 0.41361 0.82726 0.94130 1.00000
O4 O 0.04021 0.08036 0.71098 1.00000
O5 O 0.58639 0.17275 0.05870 1.00000
O6 O 0.95979 0.91964 0.28902 1.00000
Zr1 Zr 0.18115 0.36233 0.60515 1.00000
Zr2 Zr 0.81885 0.63767 0.39485 1.00000
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