Ga5Cu3Ag
Alexandria ALEXAlex-ID: agm003563785 · 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
AB3C5_196_spg12
Ga4Ag3 Ga4Cu9 Ga2Cu
2022-03-24 20:50:05.636548
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563785).
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 agm003563785
data_agm003563785
_cell_length_a 6.04083
_cell_length_b 6.04083
_cell_length_c 9.14358
_cell_angle_alpha 80.97332
_cell_angle_beta 80.97332
_cell_angle_gamma 83.66046
_cell_volume 324.18928
_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
Ga1 Ga 0.92004 0.31697 0.26926 1.00000
Ga2 Ga 0.29128 0.70872 0.00000 1.00000
Ga3 Ga 0.71664 0.71664 0.05828 1.00000
Ga4 Ga 0.29109 0.29109 0.45493 1.00000
Ga5 Ga 0.70891 0.70891 0.54507 1.00000
Ga6 Ga 0.28336 0.28336 0.94172 1.00000
Ga7 Ga 0.31697 0.92004 0.26926 1.00000
Ga8 Ga 0.70872 0.29128 0.00000 1.00000
Ga9 Ga 0.07996 0.68303 0.73074 1.00000
Ga10 Ga 0.68303 0.07996 0.73074 1.00000
Cu1 Cu 0.64813 0.64813 0.81357 1.00000
Cu2 Cu 0.56034 0.56034 0.33716 1.00000
Cu3 Cu 0.00000 0.00000 0.00000 1.00000
Cu4 Cu 0.00000 0.00000 0.50000 1.00000
Cu5 Cu 0.35187 0.35187 0.18643 1.00000
Cu6 Cu 0.43966 0.43966 0.66284 1.00000
Ag1 Ag 0.13624 0.13624 0.72287 1.00000
Ag2 Ag 0.86376 0.86376 0.27713 1.00000
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