BaY2CuO5
Alexandria ALEXAlex-ID: agm003243451 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_1_spg62
BaCuO2 Y2O3
2021-12-17 17:07:12.890658
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243451).
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 agm003243451
data_agm003243451
_cell_length_a 5.71630
_cell_length_b 7.25975
_cell_length_c 12.28142
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 509.66546
_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 0.75000 0.06786 0.09576 1.00000
Ba2 Ba 0.25000 0.93214 0.90424 1.00000
Ba3 Ba 0.25000 0.56786 0.40424 1.00000
Ba4 Ba 0.75000 0.43214 0.59576 1.00000
Y1 Y 0.25000 0.11246 0.28684 1.00000
Y2 Y 0.75000 0.88754 0.71316 1.00000
Y3 Y 0.75000 0.61246 0.21316 1.00000
Y4 Y 0.25000 0.38754 0.78684 1.00000
Y5 Y 0.25000 0.39589 0.07388 1.00000
Y6 Y 0.75000 0.60411 0.92612 1.00000
Y7 Y 0.75000 0.89589 0.42612 1.00000
Y8 Y 0.25000 0.10411 0.57388 1.00000
Cu1 Cu 0.75000 0.28098 0.33938 1.00000
Cu2 Cu 0.25000 0.71902 0.66062 1.00000
Cu3 Cu 0.25000 0.78098 0.16062 1.00000
Cu4 Cu 0.75000 0.21902 0.83938 1.00000
O1 O 0.50638 0.16131 0.43171 1.00000
O2 O 0.00638 0.83869 0.56829 1.00000
O3 O 0.49362 0.66131 0.06829 1.00000
O4 O 0.99362 0.33869 0.93171 1.00000
O5 O 0.49362 0.83869 0.56829 1.00000
O6 O 0.99362 0.16131 0.43171 1.00000
O7 O 0.50638 0.33869 0.93171 1.00000
O8 O 0.00638 0.66131 0.06829 1.00000
O9 O 0.50399 0.35461 0.22852 1.00000
O10 O 0.00399 0.64539 0.77148 1.00000
O11 O 0.49601 0.85461 0.27148 1.00000
O12 O 0.99601 0.14539 0.72852 1.00000
O13 O 0.49601 0.64539 0.77148 1.00000
O14 O 0.99601 0.35461 0.22852 1.00000
O15 O 0.50399 0.14539 0.72852 1.00000
O16 O 0.00399 0.85461 0.27148 1.00000
O17 O 0.25000 0.08382 0.09929 1.00000
O18 O 0.75000 0.91618 0.90071 1.00000
O19 O 0.75000 0.58382 0.40071 1.00000
O20 O 0.25000 0.41618 0.59929 1.00000
