Ba2Si12Pt7
Alexandria ALEXAlex-ID: agm005671669 · 空间群: P-3 (#147)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B7C12_16_spg147
BaSi3Pt Ba(SiPt)4 Si
2023-06-21 08:47:31.635738
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671669).
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 agm005671669
data_agm005671669
_cell_length_a 4.18177
_cell_length_b 10.08360
_cell_length_c 10.08361
_cell_angle_alpha 119.99992
_cell_angle_beta 90.00000
_cell_angle_gamma 89.99999
_cell_volume 368.23286
_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
Ba1 Ba 0.25528 0.33333 0.66667 1.00000
Ba2 Ba 0.74472 0.66667 0.33333 1.00000
Si1 Si 0.26514 0.63356 0.06916 1.00000
Si2 Si 0.26514 0.43561 0.36644 1.00000
Si3 Si 0.26514 0.93084 0.56439 1.00000
Si4 Si 0.73486 0.36644 0.93084 1.00000
Si5 Si 0.73486 0.56439 0.63356 1.00000
Si6 Si 0.73486 0.06916 0.43561 1.00000
Si7 Si 0.26724 0.13221 0.26068 1.00000
Si8 Si 0.26724 0.12847 0.86779 1.00000
Si9 Si 0.26724 0.73932 0.87153 1.00000
Si10 Si 0.73276 0.86779 0.73932 1.00000
Si11 Si 0.73276 0.87153 0.13221 1.00000
Si12 Si 0.73276 0.26068 0.12847 1.00000
Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Pt2 Pt 0.22478 0.91734 0.30536 1.00000
Pt3 Pt 0.22478 0.38801 0.08266 1.00000
Pt4 Pt 0.22478 0.69464 0.61198 1.00000
Pt5 Pt 0.77522 0.08266 0.69464 1.00000
Pt6 Pt 0.77522 0.61199 0.91734 1.00000
Pt7 Pt 0.77522 0.30536 0.38802 1.00000
