Sr4CaY2(RuO6)2
Alexandria ALEXAlex-ID: agm005237873 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4E12_57_spg1
Sr2YRuO6 Sr3CaRuO6 CaO Y2O3 Ru
2023-05-08 19:03:47.986106
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005237873).
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 agm005237873
data_agm005237873
_cell_length_a 5.81868
_cell_length_b 6.10187
_cell_length_c 8.71382
_cell_angle_alpha 84.40362
_cell_angle_beta 87.48716
_cell_angle_gamma 88.34057
_cell_volume 307.51733
_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
Sr1 Sr 0.44682 0.37189 0.14504 1.00000
Sr2 Sr 0.00833 0.92883 0.20440 1.00000
Sr3 Sr 0.01544 0.99643 0.75514 1.00000
Sr4 Sr 0.48245 0.53205 0.74801 1.00000
Ca1 Ca 0.51522 0.66438 0.36187 1.00000
Y1 Y 0.51275 0.07441 0.52539 1.00000
Y2 Y 0.97522 0.47853 0.97777 1.00000
Ru1 Ru 0.49788 0.96053 0.99919 1.00000
Ru2 Ru 0.01172 0.55538 0.51682 1.00000
O1 O 0.91358 0.56432 0.74279 1.00000
O2 O 0.57125 0.96905 0.77156 1.00000
O3 O 0.13223 0.54307 0.29867 1.00000
O4 O 0.42657 0.00070 0.24789 1.00000
O5 O 0.80786 0.83058 0.46681 1.00000
O6 O 0.75825 0.18096 0.01023 1.00000
O7 O 0.22178 0.29962 0.57802 1.00000
O8 O 0.24122 0.73724 0.97419 1.00000
O9 O 0.25747 0.21675 0.95188 1.00000
O10 O 0.27312 0.76778 0.55567 1.00000
O11 O 0.70301 0.69494 0.07900 1.00000
O12 O 0.72783 0.37217 0.48810 1.00000
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