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Sc3GeC

Alexandria ALEX

Alex-ID: agm003051908 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Sc3GeC
Alex-ID
agm003051908
元素数
3
位点数
20
空间群
Fd-3m (#227)
晶系
cubic
体积
409.71
ų
晶胞参数 a
8.3368
Å
晶胞参数 b
8.3368
Å
晶胞参数 c
8.3368
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc3GeC
Sc
12.00 · 60.0%
Ge
4.00 · 20.0%
C
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.4445
eV/atom
形成能
-0.3043
eV/atom
校正后总能量
-137.4292
eV
原始总能量
-137.4292
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
20.4873
总磁矩
1.9034
μB

其他信息

原型 ID

ABC3_47_spg227

分解产物

Sc3GeC

计算时间

2016-01-20 05:56:25

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: agm003051908).

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 agm003051908
data_agm003051908
_cell_length_a     8.33678
_cell_length_b     8.33678
_cell_length_c     8.33678
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       409.71380
_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 0.79759 0.20241 0.20241 1.00000
  Sc2 Sc 0.04759 0.45241 0.45241 1.00000
  Sc3 Sc 0.45241 0.45241 0.04759 1.00000
  Sc4 Sc 0.45241 0.04759 0.04759 1.00000
  Sc5 Sc 0.04759 0.45241 0.04759 1.00000
  Sc6 Sc 0.79759 0.20241 0.79759 1.00000
  Sc7 Sc 0.45241 0.04759 0.45241 1.00000
  Sc8 Sc 0.04759 0.04759 0.45241 1.00000
  Sc9 Sc 0.20241 0.79759 0.20241 1.00000
  Sc10 Sc 0.20241 0.79759 0.79759 1.00000
  Sc11 Sc 0.20241 0.20241 0.79759 1.00000
  Sc12 Sc 0.79759 0.79759 0.20241 1.00000
  Ge1 Ge 0.62500 0.62500 0.62500 1.00000
  Ge2 Ge 0.62500 0.12500 0.62500 1.00000
  Ge3 Ge 0.12500 0.62500 0.62500 1.00000
  Ge4 Ge 0.62500 0.62500 0.12500 1.00000
  C1 C 0.12500 0.12500 0.12500 1.00000
  C2 C 0.12500 0.62500 0.12500 1.00000
  C3 C 0.62500 0.12500 0.12500 1.00000
  C4 C 0.12500 0.12500 0.62500 1.00000
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