Ba3(Ga2Ag)2
Alexandria ALEXAlex-ID: agm005607245 · 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_300_spg12
BaGa2 BaAg2
2023-06-27 01:02:53.317472
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607245).
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
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# CIF generated by HEAS from Alexandria entry agm005607245
data_agm005607245
_cell_length_a 4.53848
_cell_length_b 6.71614
_cell_length_c 10.89550
_cell_angle_alpha 59.89468
_cell_angle_beta 77.97883
_cell_angle_gamma 70.25233
_cell_volume 270.10298
_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 0.32560 0.67923 0.66958 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.67440 0.32077 0.33042 1.00000
Ga1 Ga 0.27645 0.39676 0.05033 1.00000
Ga2 Ga 0.72355 0.60324 0.94967 1.00000
Ga3 Ga 0.04976 0.29540 0.60508 1.00000
Ga4 Ga 0.95024 0.70460 0.39492 1.00000
Ag1 Ag 0.39239 0.94078 0.27443 1.00000
Ag2 Ag 0.60761 0.05922 0.72557 1.00000
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