BaMg3Si2
Alexandria ALEXAlex-ID: agm005807009 · 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
AB2C3_1821_spg12
Ba5Mg19Si12 BaMgSi
2023-08-22 15:14:23.066523
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005807009).
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 agm005807009
data_agm005807009
_cell_length_a 4.45001
_cell_length_b 9.36904
_cell_length_c 11.10361
_cell_angle_alpha 103.38558
_cell_angle_beta 90.00000
_cell_angle_gamma 103.73814
_cell_volume 436.73428
_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 0.15451 0.30903 0.70459 1.00000
Ba2 Ba 0.84549 0.69097 0.29541 1.00000
Ba3 Ba 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 0.04542 0.09085 0.34622 1.00000
Mg2 Mg 0.95458 0.90915 0.65378 1.00000
Mg3 Mg 0.21479 0.42958 0.39244 1.00000
Mg4 Mg 0.78521 0.57042 0.60756 1.00000
Mg5 Mg 0.62664 0.25328 0.21333 1.00000
Mg6 Mg 0.37336 0.74672 0.78667 1.00000
Mg7 Mg 0.50000 0.00000 0.50000 1.00000
Mg8 Mg 0.32287 0.64573 0.02647 1.00000
Mg9 Mg 0.67713 0.35427 0.97353 1.00000
Si1 Si 0.19732 0.39465 0.13361 1.00000
Si2 Si 0.80268 0.60535 0.86639 1.00000
Si3 Si 0.47296 0.94591 0.21966 1.00000
Si4 Si 0.52704 0.05409 0.78034 1.00000
Si5 Si 0.35595 0.71190 0.53722 1.00000
Si6 Si 0.64405 0.28810 0.46278 1.00000
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