BaSiSn2Pt5
Alexandria ALEXAlex-ID: agm005178087 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_208_spg71
BaPt3 Ba3Si11Pt23 Ba(SnPt)2 SnPt
2023-01-19 13:52:47.043623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005178087).
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 agm005178087
data_agm005178087
_cell_length_a 4.76476
_cell_length_b 5.81508
_cell_length_c 7.97866
_cell_angle_alpha 111.37156
_cell_angle_beta 107.37320
_cell_angle_gamma 90.00000
_cell_volume 194.99722
_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 0.00000 0.50000 0.00000 1.00000
Si1 Si 0.50000 0.00000 0.00000 1.00000
Sn1 Sn 0.19738 0.19738 0.39477 1.00000
Sn2 Sn 0.80262 0.80262 0.60523 1.00000
Pt1 Pt 0.64325 0.89859 0.28650 1.00000
Pt2 Pt 0.35675 0.10141 0.71350 1.00000
Pt3 Pt 0.35675 0.61209 0.71350 1.00000
Pt4 Pt 0.64325 0.38791 0.28650 1.00000
Pt5 Pt 0.00000 0.00000 0.00000 1.00000
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