BaCuIO
Alexandria ALEXAlex-ID: agm005180334 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_920_spg187
Ba4I6O Ba2CuIO2 CuO Cu
2022-07-10 15:56:47.811254
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005180334).
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 agm005180334
data_agm005180334
_cell_length_a 4.32950
_cell_length_b 4.33073
_cell_length_c 6.48831
_cell_angle_alpha 90.00988
_cell_angle_beta 90.00155
_cell_angle_gamma 119.99433
_cell_volume 105.36250
_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 0.90551 0.81099 0.80251 1.00000
Cu1 Cu 0.23783 0.47570 0.18744 1.00000
I1 I 0.57211 0.14420 0.35730 1.00000
O1 O 0.23889 0.47777 0.89187 1.00000
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