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SbRu2

Alexandria ALEX

Alex-ID: agm005444846 · 空间群: I4/mcm (#140)

基础信息

化学式
SbRu2
Alex-ID
agm005444846
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
106.88
ų
晶胞参数 a
5.3886
Å
晶胞参数 b
5.3886
Å
晶胞参数 c
5.3886
Å
α 角
122.11
°
β 角
122.11
°
γ 角
86.38
°

组成

元素组成(原子分数)
组成信息
化学式
SbRu2
Sb
2.00 · 33.3%
Ru
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4370
eV/atom
形成能
0.3090
eV/atom
校正后总能量
-43.4939
eV
原始总能量
-43.4939
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.9431
总磁矩
-0.0169
μB

其他信息

原型 ID

AB2_2527_spg140

分解产物

Sb2Ru Ru

计算时间

2023-03-21 19:08:23.384210

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: agm005444846).

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 agm005444846
data_agm005444846
_cell_length_a     5.38861
_cell_length_b     5.38861
_cell_length_c     5.38861
_cell_angle_alpha  122.11229
_cell_angle_beta   122.11229
_cell_angle_gamma  86.37876
_cell_volume       106.87574
_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
  Sb1 Sb 0.75000 0.75000 0.00000 1.00000
  Sb2 Sb 0.25000 0.25000 0.00000 1.00000
  Ru1 Ru 0.82471 0.32471 0.14941 1.00000
  Ru2 Ru 0.17529 0.67529 0.85059 1.00000
  Ru3 Ru 0.32471 0.17529 0.50000 1.00000
  Ru4 Ru 0.67529 0.82471 0.50000 1.00000
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