Cu3PdPt6
Alexandria ALEXAlex-ID: agm006008902 · 空间群: R-3c (#167)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_1211_spg167
PdPt4 Pd2Pt3 CuPt
2023-09-14 18:33:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006008902).
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 agm006008902
data_agm006008902
_cell_length_a 7.95312
_cell_length_b 7.95313
_cell_length_c 7.95310
_cell_angle_alpha 114.07983
_cell_angle_beta 114.07964
_cell_angle_gamma 114.08056
_cell_volume 303.80812
_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
Cu1 Cu 0.75000 0.46699 0.03301 1.00000
Cu2 Cu 0.46699 0.03301 0.75000 1.00000
Cu3 Cu 0.03301 0.75000 0.46699 1.00000
Cu4 Cu 0.53301 0.96699 0.25000 1.00000
Cu5 Cu 0.96699 0.25000 0.53301 1.00000
Cu6 Cu 0.25000 0.53301 0.96699 1.00000
Pd1 Pd 0.75000 0.75000 0.75000 1.00000
Pd2 Pd 0.25000 0.25000 0.25000 1.00000
Pt1 Pt 0.77883 0.83747 0.13530 1.00000
Pt2 Pt 0.83747 0.13530 0.77883 1.00000
Pt3 Pt 0.13530 0.77883 0.83747 1.00000
Pt4 Pt 0.63530 0.33747 0.27883 1.00000
Pt5 Pt 0.33747 0.27883 0.63530 1.00000
Pt6 Pt 0.27883 0.63530 0.33747 1.00000
Pt7 Pt 0.22117 0.16253 0.86470 1.00000
Pt8 Pt 0.16253 0.86470 0.22117 1.00000
Pt9 Pt 0.86470 0.22117 0.16253 1.00000
Pt10 Pt 0.36470 0.66253 0.72117 1.00000
Pt11 Pt 0.66253 0.72117 0.36470 1.00000
Pt12 Pt 0.72117 0.36470 0.66253 1.00000
