Sc5(RuO6)2
Alexandria ALEXAlex-ID: agm005682085 · 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
A2B5C12_285_spg12
RuO4 RuO2 Sc2O3
2023-06-26 02:28:43.434805
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682085).
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 agm005682085
data_agm005682085
_cell_length_a 5.48179
_cell_length_b 6.47909
_cell_length_c 7.12549
_cell_angle_alpha 105.70783
_cell_angle_beta 90.00000
_cell_angle_gamma 115.02646
_cell_volume 218.84034
_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
Sc1 Sc 0.29636 0.59273 0.63899 1.00000
Sc2 Sc 0.31293 0.62586 0.19042 1.00000
Sc3 Sc 0.00000 0.00000 0.50000 1.00000
Sc4 Sc 0.68707 0.37414 0.80958 1.00000
Sc5 Sc 0.70364 0.40727 0.36101 1.00000
Ru1 Ru 0.77732 0.00000 0.00000 1.00000
Ru2 Ru 0.22268 0.00000 0.00000 1.00000
O1 O 0.98739 0.97477 0.20663 1.00000
O2 O 0.07917 0.65190 0.89521 1.00000
O3 O 0.57273 0.65190 0.89521 1.00000
O4 O 0.10233 0.70036 0.43625 1.00000
O5 O 0.59804 0.70036 0.43625 1.00000
O6 O 0.50342 0.00684 0.81344 1.00000
O7 O 0.49658 0.99316 0.18656 1.00000
O8 O 0.89767 0.29964 0.56375 1.00000
O9 O 0.40196 0.29964 0.56375 1.00000
O10 O 0.92083 0.34810 0.10479 1.00000
O11 O 0.42727 0.34810 0.10479 1.00000
O12 O 0.01261 0.02523 0.79337 1.00000
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