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SnRu2

Alexandria ALEX

Alex-ID: agm002181024 · 空间群: Pnma (#62)

基础信息

化学式
SnRu2
Alex-ID
agm002181024
元素数
2
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
192.87
ų
晶胞参数 a
4.3547
Å
晶胞参数 b
5.5444
Å
晶胞参数 c
7.9884
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SnRu2
Ru
8.00 · 66.7%
Sn
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2208
eV/atom
形成能
0.1200
eV/atom
校正后总能量
-88.7779
eV
原始总能量
-88.7779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0150
eV
费米能级态密度
15.1814
总磁矩
0.0001
μB

其他信息

原型 ID

AB2_50_spg62

分解产物

Sn7Ru3 Ru

计算时间

2023-03-26 16:53:48.996304

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: agm002181024).

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 agm002181024
data_agm002181024
_cell_length_a     4.35467
_cell_length_b     5.54438
_cell_length_c     7.98838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.87102
_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
  Ru1 Ru 0.25000 0.16625 0.55873 1.00000
  Ru2 Ru 0.75000 0.46740 0.73141 1.00000
  Ru3 Ru 0.75000 0.96740 0.76859 1.00000
  Ru4 Ru 0.75000 0.83375 0.44127 1.00000
  Ru5 Ru 0.75000 0.33375 0.05873 1.00000
  Ru6 Ru 0.25000 0.66625 0.94127 1.00000
  Ru7 Ru 0.25000 0.03260 0.23141 1.00000
  Ru8 Ru 0.25000 0.53260 0.26859 1.00000
  Sn1 Sn 0.75000 0.81747 0.10182 1.00000
  Sn2 Sn 0.75000 0.31747 0.39818 1.00000
  Sn3 Sn 0.25000 0.18253 0.89818 1.00000
  Sn4 Sn 0.25000 0.68253 0.60182 1.00000
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