导航

HEAS Data Platform · 材料科学计算数据库

Sc3Ru2

Alexandria ALEX

Alex-ID: agm005507459 · 空间群: Fddd (#70)

基础信息

化学式
Sc3Ru2
Alex-ID
agm005507459
元素数
2
位点数
10
空间群
Fddd (#70)
晶系
orthorhombic
体积
179.72
ų
晶胞参数 a
8.2992
Å
晶胞参数 b
7.3373
Å
晶胞参数 c
5.5167
Å
α 角
79.04
°
β 角
60.22
°
γ 角
40.74
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Ru2
Sc
6.00 · 60.0%
Ru
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2358
eV/atom
形成能
-0.3094
eV/atom
校正后总能量
-78.1867
eV
原始总能量
-78.1867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
7.6809
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_55_spg43

分解产物

Sc3Ru2

计算时间

2023-03-20 12:55:11.288257

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: agm005507459).

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 agm005507459
data_agm005507459
_cell_length_a     8.29917
_cell_length_b     7.33734
_cell_length_c     5.51674
_cell_angle_alpha  79.03780
_cell_angle_beta   60.22394
_cell_angle_gamma  40.73827
_cell_volume       179.72311
_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 0.48728 0.28714 0.51283 1.00000
  Sc2 Sc 0.71275 0.51283 0.28714 1.00000
  Sc3 Sc 0.96286 0.76272 0.53725 1.00000
  Sc4 Sc 0.73717 0.53725 0.76272 1.00000
  Sc5 Sc 0.10003 0.89997 0.89997 1.00000
  Sc6 Sc 0.35003 0.14997 0.14997 1.00000
  Ru1 Ru 0.54603 0.34599 0.95406 1.00000
  Ru2 Ru 0.15392 0.95406 0.34599 1.00000
  Ru3 Ru 0.90401 0.70397 0.09608 1.00000
  Ru4 Ru 0.29594 0.09608 0.70397 1.00000
获取直接链接