Ba2AcGa2
Alexandria ALEXAlex-ID: agm003401643 · 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
AB2C2_516_spg12
AcGa2 Ba
2022-02-10 08:56:24.946215
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003401643).
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 agm003401643
data_agm003401643
_cell_length_a 5.21577
_cell_length_b 7.19860
_cell_length_c 5.66400
_cell_angle_alpha 88.41454
_cell_angle_beta 117.41499
_cell_angle_gamma 90.00000
_cell_volume 188.68733
_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 0.34376 0.35461 0.68751 1.00000
Ba2 Ba 0.65624 0.64539 0.31249 1.00000
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
Ga1 Ga 0.68481 0.12839 0.36962 1.00000
Ga2 Ga 0.31519 0.87161 0.63038 1.00000
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