Er3RuO6
Alexandria ALEXAlex-ID: agm003570804 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_316_spg148
Er2O3 RuO2 Ru
2022-03-31 21:17:32.130480
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003570804).
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 agm003570804
data_agm003570804
_cell_length_a 6.44706
_cell_length_b 6.44706
_cell_length_c 6.44706
_cell_angle_alpha 98.08688
_cell_angle_beta 98.08688
_cell_angle_gamma 98.08688
_cell_volume 259.12298
_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
Er1 Er 0.39924 0.88659 0.71476 1.00000
Er2 Er 0.88659 0.71476 0.39924 1.00000
Er3 Er 0.28524 0.60076 0.11341 1.00000
Er4 Er 0.71476 0.39924 0.88659 1.00000
Er5 Er 0.11341 0.28524 0.60076 1.00000
Er6 Er 0.60076 0.11341 0.28524 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
Ru2 Ru 0.50000 0.50000 0.50000 1.00000
O1 O 0.30732 0.94520 0.06149 1.00000
O2 O 0.05480 0.93851 0.69268 1.00000
O3 O 0.56537 0.80739 0.41960 1.00000
O4 O 0.93851 0.69268 0.05480 1.00000
O5 O 0.41960 0.56537 0.80739 1.00000
O6 O 0.19261 0.58040 0.43463 1.00000
O7 O 0.80739 0.41960 0.56537 1.00000
O8 O 0.58040 0.43463 0.19261 1.00000
O9 O 0.06149 0.30732 0.94520 1.00000
O10 O 0.43463 0.19261 0.58040 1.00000
O11 O 0.94520 0.06149 0.30732 1.00000
O12 O 0.69268 0.05480 0.93851 1.00000
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