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SrSn3Au

Alexandria ALEX

Alex-ID: agm002189657 · 空间群: I4mm (#107)

基础信息

化学式
SrSn3Au
Alex-ID
agm002189657
元素数
3
位点数
5
空间群
I4mm (#107)
晶系
tetragonal
体积
143.06
ų
晶胞参数 a
5.0409
Å
晶胞参数 b
5.0409
Å
晶胞参数 c
6.6707
Å
α 角
112.33
°
β 角
112.33
°
γ 角
89.80
°

组成

元素组成(原子分数)
组成信息
化学式
SrSn3Au
Sr
1.00 · 20.0%
Au
1.00 · 20.0%
Sn
3.00 · 60.0%

能量与稳定性

凸包上方能量
0.0330
eV/atom
形成能
-0.4153
eV/atom
校正后总能量
-19.0520
eV
原始总能量
-19.0520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4320
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_4_spg107

分解产物

SrSn2Au Sn

计算时间

2023-03-26 22:01:08.746872

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: agm002189657).

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 agm002189657
data_agm002189657
_cell_length_a     5.04093
_cell_length_b     5.04093
_cell_length_c     6.67073
_cell_angle_alpha  112.32822
_cell_angle_beta   112.32822
_cell_angle_gamma  89.80466
_cell_volume       143.06335
_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
  Sr1 Sr 0.00050 0.00050 0.99981 1.00000
  Au1 Au 0.63892 0.63892 0.27866 1.00000
  Sn1 Sn 0.40018 0.40018 0.80042 1.00000
  Sn2 Sn 0.75082 0.25057 0.50155 1.00000
  Sn3 Sn 0.25057 0.75082 0.50155 1.00000
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