Ba2Ga3Au2
Alexandria ALEXAlex-ID: agm010068271 · 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
A2B2C3_23_spg12
BaGa3Au BaGaAu
2024-06-24 11:58:49.894481
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010068271).
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 agm010068271
data_agm010068271
_cell_length_a 6.28348
_cell_length_b 6.28348
_cell_length_c 7.67485
_cell_angle_alpha 82.91747
_cell_angle_beta 82.91747
_cell_angle_gamma 39.85187
_cell_volume 192.49889
_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 0.61721 0.61721 0.66588 1.00000
Ba2 Ba 0.38279 0.38279 0.33412 1.00000
Ga1 Ga 0.31075 0.31075 0.88930 1.00000
Ga2 Ga 0.00000 0.00000 0.00000 1.00000
Ga3 Ga 0.68925 0.68925 0.11070 1.00000
Au1 Au 0.10401 0.10401 0.30505 1.00000
Au2 Au 0.89599 0.89599 0.69495 1.00000
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