Sc4CdCo

Alexandria ALEX

Alex-ID: agm005804528 · 空间群: F-43m (#216)

Alexandria Database API

基础信息

化学式

Sc4CdCo

Alex-ID

agm005804528

元素数

位点数

空间群

F-43m (#216)

晶系

cubic

体积

496.83

Å³

晶胞参数 a

8.8901

晶胞参数 b

8.8901

晶胞参数 c

8.8901

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

Sc4CdCo

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0009

eV/atom

形成能

-0.2606

eV/atom

校正后总能量

-139.7479

原始总能量

-139.7478

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

25.1196

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_183_spg216

分解产物

Sc10Cd3Co Sc12CdCo5 Sc2CdCo

计算时间

2023-07-31 05:40:52.270178

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: agm005804528).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005804528
data_agm005804528
_cell_length_a     8.89010
_cell_length_b     8.89009
_cell_length_c     8.89010
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00001
_cell_volume       496.82605
_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 0.40315 0.40315 0.40315 1.00000
  Sc2 Sc 0.79056 0.40315 0.40315 1.00000
  Sc3 Sc 0.40315 0.79056 0.40315 1.00000
  Sc4 Sc 0.40315 0.40315 0.79056 1.00000
  Sc5 Sc 0.56240 0.56240 0.93760 1.00000
  Sc6 Sc 0.93760 0.93760 0.56240 1.00000
  Sc7 Sc 0.56240 0.93760 0.56240 1.00000
  Sc8 Sc 0.93760 0.56240 0.93760 1.00000
  Sc9 Sc 0.93760 0.56240 0.56240 1.00000
  Sc10 Sc 0.56240 0.93760 0.93760 1.00000
  Sc11 Sc 0.18851 0.18851 0.81149 1.00000
  Sc12 Sc 0.81149 0.81149 0.18851 1.00000
  Sc13 Sc 0.18851 0.81149 0.18851 1.00000
  Sc14 Sc 0.81149 0.18851 0.81149 1.00000
  Sc15 Sc 0.81149 0.18851 0.18851 1.00000
  Sc16 Sc 0.18851 0.81149 0.81149 1.00000
  Cd1 Cd 0.16728 0.16728 0.16728 1.00000
  Cd2 Cd 0.49817 0.16728 0.16728 1.00000
  Cd3 Cd 0.16728 0.49817 0.16728 1.00000
  Cd4 Cd 0.16728 0.16728 0.49817 1.00000
  Co1 Co 0.60887 0.60887 0.60887 1.00000
  Co2 Co 0.17338 0.60887 0.60887 1.00000
  Co3 Co 0.60887 0.17338 0.60887 1.00000
  Co4 Co 0.60887 0.60887 0.17338 1.00000

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