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CuAgSn

Alexandria ALEX

Alex-ID: agm005682191 · 空间群: Ima2 (#46)

基础信息

化学式
CuAgSn
Alex-ID
agm005682191
元素数
3
位点数
6
空间群
Ima2 (#46)
晶系
orthorhombic
体积
115.43
ų
晶胞参数 a
6.0678
Å
晶胞参数 b
6.0678
Å
晶胞参数 c
6.0678
Å
α 角
146.03
°
β 角
108.60
°
γ 角
81.47
°

组成

元素组成(原子分数)
组成信息
化学式
CuAgSn
Cu
2.00 · 33.3%
Ag
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1842
eV/atom
形成能
0.1796
eV/atom
校正后总能量
-20.9503
eV
原始总能量
-20.9503
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1203
eV
费米能级态密度
2.1004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_51_spg12

分解产物

Ag3Sn Cu Sn

计算时间

2023-06-20 13:43:27.604154

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: agm005682191).

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 agm005682191
data_agm005682191
_cell_length_a     6.06778
_cell_length_b     6.06778
_cell_length_c     6.06778
_cell_angle_alpha  146.02593
_cell_angle_beta   108.60347
_cell_angle_gamma  81.47116
_cell_volume       115.43308
_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 0.45639 0.84580 0.11059 1.00000
  Cu2 Cu 0.26479 0.15420 0.61059 1.00000
  Ag1 Ag 0.85247 0.86717 0.48530 1.00000
  Ag2 Ag 0.61813 0.13283 0.98530 1.00000
  Sn1 Sn 0.23153 0.41350 0.31803 1.00000
  Sn2 Sn 0.90452 0.58650 0.81803 1.00000
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