导航

HEAS Data Platform · 材料科学计算数据库

Sc3Al2Ru

Alexandria ALEX

Alex-ID: agm005774455 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Sc3Al2Ru
Alex-ID
agm005774455
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
231.87
ų
晶胞参数 a
5.6053
Å
晶胞参数 b
6.5203
Å
晶胞参数 c
6.5203
Å
α 角
103.34
°
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
Sc3Al2Ru
Sc
6.00 · 50.0%
Al
4.00 · 33.3%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
-0.4145
eV/atom
校正后总能量
-76.4973
eV
原始总能量
-76.4973
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0375
eV
费米能级态密度
13.1952
总磁矩
-0.0025
μB

其他信息

原型 ID

AB2C3_72_spg63

分解产物

Sc3Al2Ru

计算时间

2023-08-07 03:04:13.499957

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: agm005774455).

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 agm005774455
data_agm005774455
_cell_length_a     5.60525
_cell_length_b     6.52028
_cell_length_c     6.52028
_cell_angle_alpha  103.34056
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.87163
_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 0.25000 0.92024 0.07976 1.00000
  Sc2 Sc 0.75000 0.07976 0.92024 1.00000
  Sc3 Sc 0.25000 0.04826 0.58653 1.00000
  Sc4 Sc 0.75000 0.95174 0.41347 1.00000
  Sc5 Sc 0.25000 0.41347 0.95174 1.00000
  Sc6 Sc 0.75000 0.58653 0.04826 1.00000
  Al1 Al 0.00000 0.33015 0.33015 1.00000
  Al2 Al 0.50000 0.66985 0.66985 1.00000
  Al3 Al 0.00000 0.66985 0.66985 1.00000
  Al4 Al 0.50000 0.33015 0.33015 1.00000
  Ru1 Ru 0.25000 0.67413 0.32587 1.00000
  Ru2 Ru 0.75000 0.32587 0.67413 1.00000
获取直接链接