BaGa2Cu
Alexandria ALEXAlex-ID: agm005683025 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_547_spg62
BaGa2 Cu
2023-07-12 03:42:22.343917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683025).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005683025
data_agm005683025
_cell_length_a 6.54150
_cell_length_b 7.09314
_cell_length_c 16.18307
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 750.89145
_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 0.50163 0.25000 0.13427 1.00000
Ba2 Ba 0.00163 0.75000 0.36573 1.00000
Ba3 Ba 0.49837 0.75000 0.86573 1.00000
Ba4 Ba 0.99837 0.25000 0.63427 1.00000
Ba5 Ba 0.81409 0.25000 0.39569 1.00000
Ba6 Ba 0.31409 0.75000 0.10431 1.00000
Ba7 Ba 0.18591 0.75000 0.60431 1.00000
Ba8 Ba 0.68591 0.25000 0.89569 1.00000
Ga1 Ga 0.99130 0.06322 0.20594 1.00000
Ga2 Ga 0.49130 0.93678 0.29406 1.00000
Ga3 Ga 0.00870 0.56322 0.79406 1.00000
Ga4 Ga 0.50870 0.43678 0.70594 1.00000
Ga5 Ga 0.00870 0.93678 0.79406 1.00000
Ga6 Ga 0.50870 0.06322 0.70594 1.00000
Ga7 Ga 0.99130 0.43678 0.20594 1.00000
Ga8 Ga 0.49130 0.56322 0.29406 1.00000
Ga9 Ga 0.82587 0.56353 0.04726 1.00000
Ga10 Ga 0.32587 0.43647 0.45274 1.00000
Ga11 Ga 0.17413 0.06353 0.95274 1.00000
Ga12 Ga 0.67413 0.93647 0.54726 1.00000
Ga13 Ga 0.17413 0.43647 0.95274 1.00000
Ga14 Ga 0.67413 0.56353 0.54726 1.00000
Ga15 Ga 0.82587 0.93647 0.04726 1.00000
Ga16 Ga 0.32587 0.06353 0.45274 1.00000
Cu1 Cu 0.28589 0.25000 0.31295 1.00000
Cu2 Cu 0.78589 0.75000 0.18705 1.00000
Cu3 Cu 0.71411 0.75000 0.68705 1.00000
Cu4 Cu 0.21411 0.25000 0.81295 1.00000
Cu5 Cu 0.00508 0.25000 0.06976 1.00000
Cu6 Cu 0.50508 0.75000 0.43024 1.00000
Cu7 Cu 0.99492 0.75000 0.93024 1.00000
Cu8 Cu 0.49492 0.25000 0.56976 1.00000
