Ba12Ag5Pt2
Alexandria ALEXAlex-ID: agm005652671 · 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
A2B5C12_37_spg12
Ba6Pt BaAg Ba3Pt
2023-06-23 01:53:47.087643
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652671).
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 agm005652671
data_agm005652671
_cell_length_a 9.02193
_cell_length_b 10.66669
_cell_length_c 10.55601
_cell_angle_alpha 104.37157
_cell_angle_beta 115.29863
_cell_angle_gamma 89.99999
_cell_volume 883.13188
_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 0.01040 0.81020 0.02079 1.00000
Ba2 Ba 0.90662 0.09807 0.33860 1.00000
Ba3 Ba 0.43198 0.09807 0.33860 1.00000
Ba4 Ba 0.90088 0.56356 0.29399 1.00000
Ba5 Ba 0.39311 0.56356 0.29399 1.00000
Ba6 Ba 0.49833 0.21095 0.99667 1.00000
Ba7 Ba 0.50167 0.78905 0.00333 1.00000
Ba8 Ba 0.09912 0.43644 0.70601 1.00000
Ba9 Ba 0.60689 0.43644 0.70601 1.00000
Ba10 Ba 0.09338 0.90193 0.66140 1.00000
Ba11 Ba 0.56802 0.90193 0.66140 1.00000
Ba12 Ba 0.98960 0.18980 0.97921 1.00000
Ag1 Ag 0.70015 0.36251 0.40031 1.00000
Ag2 Ag 0.68898 0.83564 0.37797 1.00000
Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Ag4 Ag 0.31102 0.16436 0.62203 1.00000
Ag5 Ag 0.29985 0.63749 0.59969 1.00000
Pt1 Pt 0.25725 1.00000 1.00000 1.00000
Pt2 Pt 0.74275 0.00000 0.00000 1.00000
获取直接链接