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Yb2Sn2Au3

Alexandria ALEX

Alex-ID: agm005268624 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Yb2Sn2Au3
Alex-ID
agm005268624
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
321.78
ų
晶胞参数 a
16.0593
Å
晶胞参数 b
16.0593
Å
晶胞参数 c
16.0593
Å
α 角
17.36
°
β 角
17.36
°
γ 角
17.36
°

组成

元素组成（原子分数）
组成信息
化学式
Yb2Sn2Au3
Yb
4.00 · 28.6%
Sn
4.00 · 28.6%
Au
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0500
eV/atom
形成能
-0.6708
eV/atom
校正后总能量
-51.1704
eV
原始总能量
-51.1704
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
59.8216
总磁矩
0.0414
μB

其他信息

原型 ID

A2B2C3_90_spg166

分解产物

YbSnAu YbSnAu2

计算时间

2024-02-24 14:18:53

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268624).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005268624
data_agm005268624
_cell_length_a     16.05929
_cell_length_b     16.05929
_cell_length_c     16.05929
_cell_angle_alpha  17.36041
_cell_angle_beta   17.36041
_cell_angle_gamma  17.36041
_cell_volume       321.78278
_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
  Yb1 Yb 0.42298 0.42298 0.42298 1.00000
  Yb2 Yb 0.57702 0.57702 0.57702 1.00000
  Yb3 Yb 0.50000 0.50000 0.50000 1.00000
  Yb4 Yb 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.12670 0.12670 0.12670 1.00000
  Sn2 Sn 0.87330 0.87330 0.87330 1.00000
  Sn3 Sn 0.29060 0.29060 0.29060 1.00000
  Sn4 Sn 0.70940 0.70940 0.70940 1.00000
  Au1 Au 0.06585 0.06585 0.06585 1.00000
  Au2 Au 0.93415 0.93415 0.93415 1.00000
  Au3 Au 0.20102 0.20102 0.20102 1.00000
  Au4 Au 0.79898 0.79898 0.79898 1.00000
  Au5 Au 0.35644 0.35644 0.35644 1.00000
  Au6 Au 0.64356 0.64356 0.64356 1.00000
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