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SbPdRu2

Alexandria ALEX

Alex-ID: agm002881002 · 空间群: I-42d (#122)

基础信息

化学式
SbPdRu2
Alex-ID
agm002881002
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
142.66
ų
晶胞参数 a
3.8626
Å
晶胞参数 b
3.8626
Å
晶胞参数 c
9.9441
Å
α 角
78.80
°
β 角
78.80
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SbPdRu2
Sb
2.00 · 25.0%
Pd
2.00 · 25.0%
Ru
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.6312
eV/atom
形成能
0.4075
eV/atom
校正后总能量
-52.4737
eV
原始总能量
-52.4737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
12.4129
总磁矩
1.2614
μB

其他信息

原型 ID

ABC2_234_spg122

分解产物

Sb8Pd11 Ru Sb2Ru

计算时间

2017-03-17 18:28:31

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: agm002881002).

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 agm002881002
data_agm002881002
_cell_length_a     3.86259
_cell_length_b     3.86259
_cell_length_c     9.94410
_cell_angle_alpha  78.80111
_cell_angle_beta   78.80111
_cell_angle_gamma  90.00000
_cell_volume       142.65621
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.56783 0.12500 0.25000 1.00000
  Ru2 Ru 0.18217 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.43217 0.75000 1.00000
  Ru4 Ru 0.87500 0.81783 0.75000 1.00000
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