RbBaGa
Alexandria ALEXAlex-ID: agm005659074 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_1019_spg164
Ba8Ga7 BaGa2 Rb
2023-06-19 09:46:36.573750
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659074).
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 agm005659074
data_agm005659074
_cell_length_a 4.59173
_cell_length_b 4.59200
_cell_length_c 17.45847
_cell_angle_alpha 89.99936
_cell_angle_beta 90.01639
_cell_angle_gamma 59.99872
_cell_volume 318.79317
_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
Rb1 Rb 0.63039 0.97936 0.66746 1.00000
Rb2 Rb 0.96295 0.31324 0.91378 1.00000
Ba1 Ba 0.29510 0.64463 0.42484 1.00000
Ba2 Ba 0.29459 0.64491 0.15687 1.00000
Ga1 Ga 0.62802 0.97811 0.30074 1.00000
Ga2 Ga 0.96142 0.31142 0.28100 1.00000
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