La2SnBPt6
Alexandria ALEXAlex-ID: agm004925596 · 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
ABC2D6_455_spg166
LaBPt4 La3Sn3Pt8 LaBPt3
2022-07-21 11:03:44.755790
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004925596).
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 agm004925596
data_agm004925596
_cell_length_a 5.82737
_cell_length_b 7.53410
_cell_length_c 5.83008
_cell_angle_alpha 67.24678
_cell_angle_beta 60.00973
_cell_angle_gamma 90.01890
_cell_volume 198.34033
_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
La1 La 0.77549 0.32566 0.44991 1.00000
La2 La 0.22451 0.67434 0.55008 1.00000
Sn1 Sn 0.50000 0.50000 0.00000 1.00000
B1 B 1.00000 1.00000 0.00000 1.00000
Pt1 Pt 0.23150 0.18274 0.53806 1.00000
Pt2 Pt 0.76893 0.81833 0.95018 1.00000
Pt3 Pt 0.27941 0.81741 0.95078 1.00000
Pt4 Pt 0.72058 0.18259 0.04923 1.00000
Pt5 Pt 0.23107 0.18167 0.04982 1.00000
Pt6 Pt 0.76850 0.81726 0.46195 1.00000
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