B5PdPt8
Alexandria ALEXAlex-ID: agm006114709 · 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
AB5C8_115_spg12
BPdPt B BPt2
2023-08-11 02:00:57.601178
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006114709).
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 agm006114709
data_agm006114709
_cell_length_a 3.39782
_cell_length_b 6.51003
_cell_length_c 8.86104
_cell_angle_alpha 106.69834
_cell_angle_beta 101.05366
_cell_angle_gamma 90.00000
_cell_volume 183.94042
_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
B1 B 0.30339 0.71781 0.60678 1.00000
B2 B 0.69662 0.28221 0.39323 1.00000
B3 B 0.37142 0.30859 0.74283 1.00000
B4 B 0.62859 0.69143 0.25717 1.00000
B5 B 0.00000 0.00001 0.00000 1.00000
Pd1 Pd 0.50000 0.49998 0.00000 1.00000
Pt1 Pt 0.24363 0.16507 0.48727 1.00000
Pt2 Pt 0.75636 0.83493 0.51273 1.00000
Pt3 Pt 0.16909 0.49963 0.33817 1.00000
Pt4 Pt 0.83091 0.50036 0.66182 1.00000
Pt5 Pt 0.09139 0.83006 0.18278 1.00000
Pt6 Pt 0.90860 0.16993 0.81720 1.00000
Pt7 Pt 0.42825 0.83361 0.85650 1.00000
Pt8 Pt 0.57176 0.16637 0.14351 1.00000
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