Ba2Sm(CuSi)2
Alexandria ALEXAlex-ID: agm024571981 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D2_144_spg166
Ba2Si Sm2(CuSi)3 BaCu Ba
2025-02-12 23:53:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024571981).
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 agm024571981
data_agm024571981
_cell_length_a 12.77430
_cell_length_b 12.77430
_cell_length_c 12.77430
_cell_angle_alpha 19.47009
_cell_angle_beta 19.47009
_cell_angle_gamma 19.47009
_cell_volume 202.49280
_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 0.89234 0.89234 0.89234 1.00000
Ba2 Ba 0.10766 0.10766 0.10766 1.00000
Sm1 Sm 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.37992 0.37992 0.37992 1.00000
Cu2 Cu 0.62008 0.62008 0.62008 1.00000
Si1 Si 0.28425 0.28425 0.28425 1.00000
Si2 Si 0.71575 0.71575 0.71575 1.00000
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