Ba3(Mg2Ag)2
Alexandria ALEXAlex-ID: agm005672633 · 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
A2B3C4_938_spg5
BaMg2Ag BaMg2 BaAg
2023-06-27 10:50:31.552861
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672633).
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 agm005672633
data_agm005672633
_cell_length_a 5.22841
_cell_length_b 6.62857
_cell_length_c 10.44741
_cell_angle_alpha 67.90969
_cell_angle_beta 75.50916
_cell_angle_gamma 66.77241
_cell_volume 306.08595
_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 0.38082 0.54906 0.68931 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Ba3 Ba 0.61918 0.45094 0.31069 1.00000
Mg1 Mg 0.27756 0.37059 0.07428 1.00000
Mg2 Mg 0.72244 0.62941 0.92572 1.00000
Mg3 Mg 0.12708 0.17456 0.57127 1.00000
Mg4 Mg 0.87292 0.82544 0.42873 1.00000
Ag1 Ag 0.33096 0.01095 0.32713 1.00000
Ag2 Ag 0.66904 0.98905 0.67287 1.00000
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