Sc22Pt
Alexandria ALEXAlex-ID: agm006222011 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB22_0_spg227
Sc57Pt13 Sc
2023-11-03 11:11:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006222011).
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 agm006222011
data_agm006222011
_cell_length_a 11.57158
_cell_length_b 11.57158
_cell_length_c 11.57158
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1095.62874
_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
Pt1 Pt 0.12500 0.62500 0.12500 1.00000
Pt2 Pt 0.87500 0.37500 0.87500 1.00000
Sc1 Sc 0.32097 0.55727 0.80080 1.00000
Sc2 Sc 0.32097 0.30080 0.05727 1.00000
Sc3 Sc 0.05727 0.82097 0.32097 1.00000
Sc4 Sc 0.80080 0.82097 0.32097 1.00000
Sc5 Sc 0.32097 0.55727 0.32097 1.00000
Sc6 Sc 0.32097 0.30080 0.32097 1.00000
Sc7 Sc 0.80080 0.82097 0.05727 1.00000
Sc8 Sc 0.05727 0.82097 0.80080 1.00000
Sc9 Sc 0.80080 0.55727 0.32097 1.00000
Sc10 Sc 0.05727 0.30080 0.32097 1.00000
Sc11 Sc 0.32097 0.82097 0.80080 1.00000
Sc12 Sc 0.32097 0.82097 0.05727 1.00000
Sc13 Sc 0.67903 0.69920 0.94273 1.00000
Sc14 Sc 0.67903 0.44273 0.19920 1.00000
Sc15 Sc 0.94273 0.17903 0.67903 1.00000
Sc16 Sc 0.19920 0.17903 0.67903 1.00000
Sc17 Sc 0.67903 0.17903 0.94273 1.00000
Sc18 Sc 0.67903 0.17903 0.19920 1.00000
Sc19 Sc 0.19920 0.44273 0.67903 1.00000
Sc20 Sc 0.94273 0.69920 0.67903 1.00000
Sc21 Sc 0.19920 0.17903 0.94273 1.00000
Sc22 Sc 0.94273 0.17903 0.19920 1.00000
Sc23 Sc 0.67903 0.69920 0.67903 1.00000
Sc24 Sc 0.67903 0.44273 0.67903 1.00000
Sc25 Sc 0.48662 0.26338 0.48662 1.00000
Sc26 Sc 0.76338 0.98662 0.76338 1.00000
Sc27 Sc 0.76338 0.26338 0.48662 1.00000
Sc28 Sc 0.48662 0.98662 0.76338 1.00000
Sc29 Sc 0.48662 0.26338 0.76338 1.00000
Sc30 Sc 0.76338 0.98662 0.48662 1.00000
Sc31 Sc 0.51338 0.01338 0.23662 1.00000
Sc32 Sc 0.23662 0.73662 0.51338 1.00000
Sc33 Sc 0.23662 0.01338 0.23662 1.00000
Sc34 Sc 0.51338 0.73662 0.51338 1.00000
Sc35 Sc 0.51338 0.73662 0.23662 1.00000
Sc36 Sc 0.23662 0.01338 0.51338 1.00000
Sc37 Sc 0.00000 0.00000 0.00000 1.00000
Sc38 Sc 0.00000 0.50000 0.50000 1.00000
Sc39 Sc 0.50000 0.50000 0.00000 1.00000
Sc40 Sc 0.00000 0.50000 0.00000 1.00000
Sc41 Sc 0.50000 0.50000 0.50000 1.00000
Sc42 Sc 0.50000 0.00000 0.00000 1.00000
Sc43 Sc 0.00000 0.00000 0.50000 1.00000
Sc44 Sc 0.50000 0.00000 0.50000 1.00000
