CaRuO3
Alexandria ALEXAlex-ID: agm005758889 · 空间群: Ama2 (#40)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_121_spg40
CaRuO3
2023-07-05 04:53:31.498564
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758889).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005758889
data_agm005758889
_cell_length_a 3.99753
_cell_length_b 5.34402
_cell_length_c 7.52598
_cell_angle_alpha 110.79578
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 150.30237
_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
Ca1 Ca 0.25000 0.03337 0.65490 1.00000
Ca2 Ca 0.75000 0.37847 0.34510 1.00000
Ru1 Ru 0.25000 0.73327 0.15829 1.00000
Ru2 Ru 0.75000 0.57498 0.84171 1.00000
O1 O 0.75000 0.86350 0.75908 1.00000
O2 O 0.75000 0.63208 0.11445 1.00000
O3 O 0.75000 0.26670 0.61287 1.00000
O4 O 0.25000 0.51763 0.88555 1.00000
O5 O 0.25000 0.10442 0.24092 1.00000
O6 O 0.25000 0.65383 0.38713 1.00000
