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Sr3Sn5Pd6

Alexandria ALEX

Alex-ID: agm017149895 · 空间群: Immm (#71)

基础信息

化学式
Sr3Sn5Pd6
Alex-ID
agm017149895
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
318.01
ų
晶胞参数 a
8.7322
Å
晶胞参数 b
8.7322
Å
晶胞参数 c
8.7322
Å
α 角
148.50
°
β 角
111.32
°
γ 角
77.52
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3Sn5Pd6
Sr
3.00 · 21.4%
Sn
5.00 · 35.7%
Pd
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.6969
eV/atom
校正后总能量
-65.9970
eV
原始总能量
-65.9970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0272
eV
费米能级态密度
6.4022
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_4_spg71

分解产物

Sr(SnPd)2 SrSnPd2

计算时间

2025-02-13 09:29:13

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: agm017149895).

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 agm017149895
data_agm017149895
_cell_length_a     8.73216
_cell_length_b     8.73216
_cell_length_c     8.73216
_cell_angle_alpha  148.50143
_cell_angle_beta   111.31687
_cell_angle_gamma  77.51531
_cell_volume       318.00931
_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 0.50000 0.00000 0.50000 1.00000
  Sr2 Sr 0.19295 0.69295 0.50000 1.00000
  Sr3 Sr 0.80705 0.30705 0.50000 1.00000
  Sn1 Sn 0.82780 0.66912 0.15868 1.00000
  Sn2 Sn 0.17220 0.33088 0.84132 1.00000
  Sn3 Sn 0.51043 0.66912 0.84132 1.00000
  Sn4 Sn 0.48957 0.33088 0.15868 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.81781 0.50000 0.31781 1.00000
  Pd2 Pd 0.18219 0.50000 0.68219 1.00000
  Pd3 Pd 0.09593 0.87500 0.22094 1.00000
  Pd4 Pd 0.90407 0.12500 0.77906 1.00000
  Pd5 Pd 0.65406 0.87500 0.77906 1.00000
  Pd6 Pd 0.34594 0.12500 0.22094 1.00000
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