BPPt6Pb
Alexandria ALEXAlex-ID: agm005070592 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_3_spg74
P2Pt5 BPt2 Pt PtPb
2022-08-06 07:38:21.249643
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005070592).
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 agm005070592
data_agm005070592
_cell_length_a 7.40611
_cell_length_b 7.97289
_cell_length_c 7.70677
_cell_angle_alpha 121.14902
_cell_angle_beta 118.71769
_cell_angle_gamma 90.00000
_cell_volume 322.28523
_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 0.50000 0.50000 0.00000 1.00000
B2 B 0.50000 0.00000 0.00000 1.00000
P1 P 0.50000 0.00000 0.50000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
Pt1 Pt 0.42193 0.67193 0.84386 1.00000
Pt2 Pt 0.87723 0.12723 0.75446 1.00000
Pt3 Pt 0.84820 0.10566 0.24690 1.00000
Pt4 Pt 0.39870 0.64124 0.24690 1.00000
Pt5 Pt 0.39870 0.10566 0.24690 1.00000
Pt6 Pt 0.84820 0.64124 0.24690 1.00000
Pt7 Pt 0.57807 0.32807 0.15614 1.00000
Pt8 Pt 0.12277 0.87277 0.24554 1.00000
Pt9 Pt 0.15180 0.89434 0.75310 1.00000
Pt10 Pt 0.60130 0.35876 0.75310 1.00000
Pt11 Pt 0.60130 0.89434 0.75310 1.00000
Pt12 Pt 0.15180 0.35876 0.75310 1.00000
Pb1 Pb 0.84145 0.59145 0.68290 1.00000
Pb2 Pb 0.15855 0.40855 0.31710 1.00000
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