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Sc3Ru4

Alexandria ALEX

Alex-ID: agm005486342 · 空间群: I4/mmm (#139)

基础信息

化学式
Sc3Ru4
Alex-ID
agm005486342
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
119.83
ų
晶胞参数 a
12.0685
Å
晶胞参数 b
12.0685
Å
晶胞参数 c
12.0685
Å
α 角
164.86
°
β 角
164.86
°
γ 角
21.47
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Ru4
Sc
3.00 · 42.9%
Ru
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.4016
eV/atom
形成能
-0.0745
eV/atom
校正后总能量
-56.6196
eV
原始总能量
-56.6196
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
10.1775
总磁矩
-0.0004
μB

其他信息

原型 ID

A3B4_17_spg139

分解产物

ScRu2 ScRu

计算时间

2023-03-18 02:33:32.597875

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: agm005486342).

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 agm005486342
data_agm005486342
_cell_length_a     12.06850
_cell_length_b     12.06850
_cell_length_c     12.06850
_cell_angle_alpha  164.86370
_cell_angle_beta   164.86370
_cell_angle_gamma  21.46915
_cell_volume       119.82843
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.69637 0.69637 0.00000 1.00000
  Sc3 Sc 0.30363 0.30363 0.00000 1.00000
  Ru1 Ru 0.86621 0.86621 0.00000 1.00000
  Ru2 Ru 0.56607 0.56607 0.00000 1.00000
  Ru3 Ru 0.43393 0.43393 0.00000 1.00000
  Ru4 Ru 0.13379 0.13379 0.00000 1.00000
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