Pa2BeAlPt6
Alexandria ALEXAlex-ID: agm004941541 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
BePt PaPt2 AlPt
2023-01-10 06:35:20.242628
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004941541).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004941541
data_agm004941541
_cell_length_a 6.39710
_cell_length_b 6.39710
_cell_length_c 6.39709
_cell_angle_alpha 60.00011
_cell_angle_beta 60.00012
_cell_angle_gamma 90.00032
_cell_volume 185.11168
_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
Pa1 Pa 0.25000 0.75000 0.50000 1.00000
Pa2 Pa 0.75000 0.25000 0.50000 1.00000
Be1 Be 0.50000 0.50000 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Pt1 Pt 0.26311 0.73689 1.00000 1.00000
Pt2 Pt 0.73688 0.73688 1.00000 1.00000
Pt3 Pt 0.26312 0.26312 0.47377 1.00000
Pt4 Pt 0.73689 0.26311 0.00000 1.00000
Pt5 Pt 0.26312 0.26312 0.00000 1.00000
Pt6 Pt 0.73688 0.73688 0.52623 1.00000
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