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Ce2Cu3Ge

Alexandria ALEX

Alex-ID: agm002268271 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Ce2Cu3Ge
Alex-ID
agm002268271
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
212.46
ų
晶胞参数 a
5.4770
Å
晶胞参数 b
5.4770
Å
晶胞参数 c
8.1785
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Cu3Ge
Ge
2.00 · 16.7%
Cu
6.00 · 50.0%
Ce
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0684
eV/atom
形成能
-0.2638
eV/atom
校正后总能量
-61.0955
eV
原始总能量
-61.0955
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
19.8142
总磁矩
2.6293
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

CeCuGe CeCu2

计算时间

2019-01-04 17:47:00

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: agm002268271).

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 agm002268271
data_agm002268271
_cell_length_a     5.47705
_cell_length_b     5.47705
_cell_length_c     8.17849
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00283
_cell_volume       212.46355
_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
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.17038 0.34075 0.25000 1.00000
  Cu2 Cu 0.34075 0.17038 0.75000 1.00000
  Cu3 Cu 0.82962 0.65925 0.75000 1.00000
  Cu4 Cu 0.17037 0.82963 0.25000 1.00000
  Cu5 Cu 0.82963 0.17037 0.75000 1.00000
  Cu6 Cu 0.65925 0.82962 0.25000 1.00000
  Ce1 Ce 0.66667 0.33333 0.43099 1.00000
  Ce2 Ce 0.33333 0.66667 0.56901 1.00000
  Ce3 Ce 0.33333 0.66667 0.93099 1.00000
  Ce4 Ce 0.66667 0.33333 0.06901 1.00000
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