BaSrHfRuO6
Alexandria ALEXAlex-ID: agm011664547 · 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
ABCDE6_2_spg8
BaRuO3 SrHfO3
2024-12-29 00:16:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011664547).
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 agm011664547
data_agm011664547
_cell_length_a 5.78204
_cell_length_b 5.78179
_cell_length_c 5.78278
_cell_angle_alpha 119.98524
_cell_angle_beta 120.00101
_cell_angle_gamma 89.99241
_cell_volume 136.73629
_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
Ba1 Ba 0.74997 0.25000 0.50000 1.00000
Sr1 Sr 0.24997 0.75026 0.50009 1.00000
Hf1 Hf 0.50000 0.49999 0.99999 1.00000
Ru1 Ru 0.00000 0.99999 0.99999 1.00000
O1 O 0.75756 0.75540 0.50680 1.00000
O2 O 0.74551 0.23868 0.99643 1.00000
O3 O 0.24427 0.25763 0.00854 1.00000
O4 O 0.75721 0.74653 0.99711 1.00000
O5 O 0.25150 0.75826 0.99789 1.00000
O6 O 0.24400 0.24327 0.49314 1.00000
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