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Sc3Cd2Cu7

Alexandria ALEX

Alex-ID: agm024340331 · 空间群: R-3m (#166)

基础信息

化学式
Sc3Cd2Cu7
Alex-ID
agm024340331
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
195.26
ų
晶胞参数 a
5.1735
Å
晶胞参数 b
5.1735
Å
晶胞参数 c
8.9428
Å
α 角
73.12
°
β 角
106.88
°
γ 角
120.02
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3Cd2Cu7
Sc
3.00 · 25.0%
Cd
2.00 · 16.7%
Cu
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
-0.1027
eV/atom
校正后总能量
-51.1933
eV
原始总能量
-51.1932
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.9342
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Sc2CdCu2 ScCu2 ScCdCu4

计算时间

2025-05-17 11:56:21

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: agm024340331).

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 agm024340331
data_agm024340331
_cell_length_a     5.17355
_cell_length_b     5.17355
_cell_length_c     8.94275
_cell_angle_alpha  73.11743
_cell_angle_beta   106.88257
_cell_angle_gamma  120.01536
_cell_volume       195.25932
_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 0.14218 0.85782 0.42722 1.00000
  Sc3 Sc 0.85782 0.14218 0.57278 1.00000
  Cd1 Cd 0.33358 0.66642 0.00088 1.00000
  Cd2 Cd 0.66642 0.33358 0.99912 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.08449 0.40731 0.27124 1.00000
  Cu3 Cu 0.59269 0.91551 0.27124 1.00000
  Cu4 Cu 0.59313 0.40687 0.27137 1.00000
  Cu5 Cu 0.91551 0.59269 0.72876 1.00000
  Cu6 Cu 0.40687 0.59313 0.72863 1.00000
  Cu7 Cu 0.40731 0.08449 0.72876 1.00000
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