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Sc2Si2Rh

Alexandria ALEX

Alex-ID: agm003404232 · 空间群: Immm (#71)

基础信息

化学式
Sc2Si2Rh
Alex-ID
agm003404232
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
84.93
ų
晶胞参数 a
3.9144
Å
晶胞参数 b
5.2752
Å
晶胞参数 c
5.2752
Å
α 角
59.59
°
β 角
68.22
°
γ 角
68.22
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Si2Rh
Sc
2.00 · 40.0%
Si
2.00 · 40.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-0.9516
eV/atom
校正后总能量
-35.6183
eV
原始总能量
-35.6183
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
3.8922
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_2031_spg12

分解产物

Sc3Si3Rh ScSiRh

计算时间

2022-02-11 23:06:41.009748

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: agm003404232).

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 agm003404232
data_agm003404232
_cell_length_a     3.91441
_cell_length_b     5.27523
_cell_length_c     5.27523
_cell_angle_alpha  59.59462
_cell_angle_beta   68.22158
_cell_angle_gamma  68.22158
_cell_volume       84.92937
_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
  Sc1 Sc 0.79464 0.70536 0.70536 1.00000
  Sc2 Sc 0.20536 0.29464 0.29464 1.00000
  Si1 Si 0.50000 0.73016 0.26984 1.00000
  Si2 Si 0.50000 0.26984 0.73016 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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