Ba2YAuO5
Alexandria ALEXAlex-ID: agm005150153 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Ba(AuO2)2 Ba5(AuO4)2 Y2O3
2023-01-17 17:06:36.117083
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150153).
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 agm005150153
data_agm005150153
_cell_length_a 3.64232
_cell_length_b 7.27936
_cell_length_c 12.10511
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.48823
_cell_volume 310.74563
_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 0.85013 0.70027 0.79924 1.00000
Ba2 Ba 0.09215 0.18430 0.68224 1.00000
Ba3 Ba 0.14987 0.29973 0.29924 1.00000
Ba4 Ba 0.90785 0.81570 0.18224 1.00000
Y1 Y 0.79187 0.58374 0.52245 1.00000
Y2 Y 0.20813 0.41626 0.02245 1.00000
Au1 Au 0.52147 0.04295 0.94566 1.00000
Au2 Au 0.47853 0.95705 0.44566 1.00000
O1 O 0.37618 0.75235 0.98532 1.00000
O2 O 0.66623 0.33247 0.89843 1.00000
O3 O 0.48312 0.96623 0.78108 1.00000
O4 O 0.27036 0.54073 0.63716 1.00000
O5 O 0.93847 0.87695 0.57241 1.00000
O6 O 0.62382 0.24765 0.48532 1.00000
O7 O 0.33377 0.66753 0.39843 1.00000
O8 O 0.51688 0.03377 0.28108 1.00000
O9 O 0.72964 0.45927 0.13716 1.00000
O10 O 0.06153 0.12305 0.07241 1.00000
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