BaCuB2O5
Alexandria ALEXAlex-ID: agm003266643 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_37_spg5
Ba(BO2)2 CuO
2021-12-03 11:54:05.038667
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003266643).
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 agm003266643
data_agm003266643
_cell_length_a 5.65776
_cell_length_b 5.65776
_cell_length_c 4.13616
_cell_angle_alpha 86.17587
_cell_angle_beta 86.17587
_cell_angle_gamma 109.78831
_cell_volume 123.74066
_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 0.99608 0.00392 0.00000 1.00000
Cu1 Cu 0.40823 0.59177 0.50000 1.00000
B1 B 0.87150 0.48673 0.59451 1.00000
B2 B 0.51327 0.12850 0.40549 1.00000
O1 O 0.76149 0.23851 0.50000 1.00000
O2 O 0.33111 0.23339 0.46791 1.00000
O3 O 0.76661 0.66889 0.53209 1.00000
O4 O 0.08394 0.53901 0.75314 1.00000
O5 O 0.46099 0.91606 0.24686 1.00000
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