Ba3(CuAg2)2
Alexandria ALEXAlex-ID: agm005605477 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_277_spg12
BaAg2 Cu BaAg
2023-06-26 22:30:38.421607
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005605477).
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 agm005605477
data_agm005605477
_cell_length_a 4.74850
_cell_length_b 6.52265
_cell_length_c 9.38601
_cell_angle_alpha 103.34552
_cell_angle_beta 89.99999
_cell_angle_gamma 111.34611
_cell_volume 262.32154
_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 0.66671 0.33341 0.66385 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.33329 0.66659 0.33615 1.00000
Cu1 Cu 0.61039 0.22078 0.28076 1.00000
Cu2 Cu 0.38961 0.77922 0.71924 1.00000
Ag1 Ag 0.71814 0.43628 0.06418 1.00000
Ag2 Ag 0.28186 0.56372 0.93582 1.00000
Ag3 Ag 0.94255 0.88511 0.61806 1.00000
Ag4 Ag 0.05745 0.11489 0.38194 1.00000
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