导航

HEAS Data Platform · 材料科学计算数据库

Sc6ZnCd3Co2

Alexandria ALEX

Alex-ID: agm040447481 · 空间群: C2/m (#12)

基础信息

化学式
Sc6ZnCd3Co2
Alex-ID
agm040447481
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
230.16
ų
晶胞参数 a
4.6142
Å
晶胞参数 b
7.2862
Å
晶胞参数 c
7.9172
Å
α 角
68.37
°
β 角
73.08
°
γ 角
71.63
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6ZnCd3Co2
Sc
6.00 · 50.0%
Zn
1.00 · 8.3%
Cd
3.00 · 25.0%
Co
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0072
eV/atom
形成能
-0.3290
eV/atom
校正后总能量
-60.2331
eV
原始总能量
-60.2331
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
8.1953
总磁矩
0.2311
μB

其他信息

原型 ID

AB2C3D6_436_spg12

分解产物

Sc2CdCo Sc3Zn2Cd ScCd

计算时间

2025-04-01 19:07:05

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: agm040447481).

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 agm040447481
data_agm040447481
_cell_length_a     4.61422
_cell_length_b     7.28622
_cell_length_c     7.91720
_cell_angle_alpha  68.36970
_cell_angle_beta   73.07550
_cell_angle_gamma  71.62699
_cell_volume       230.15893
_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 0.10249 0.58470 0.21066 1.00000
  Sc2 Sc 0.24250 0.72623 0.78916 1.00000
  Sc3 Sc 0.89751 0.41530 0.78934 1.00000
  Sc4 Sc 0.42706 0.92822 0.21751 1.00000
  Sc5 Sc 0.75750 0.27377 0.21084 1.00000
  Sc6 Sc 0.57294 0.07178 0.78249 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.83449 0.83512 0.49601 1.00000
  Cd2 Cd 0.16551 0.16488 0.50399 1.00000
  Cd3 Cd 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.66393 0.67337 0.99917 1.00000
  Co2 Co 0.33607 0.32663 0.00083 1.00000
获取直接链接