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Ce2AlCu3

Alexandria ALEX

Alex-ID: agm005683033 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ce2AlCu3
Alex-ID
agm005683033
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
214.25
ų
晶胞参数 a
5.4887
Å
晶胞参数 b
5.4887
Å
晶胞参数 c
8.2120
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
Ce2AlCu3
Ce
4.00 · 33.3%
Al
2.00 · 16.7%
Cu
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2183
eV/atom
校正后总能量
-58.8062
eV
原始总能量
-58.8062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
16.4045
总磁矩
1.4195
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Ce2AlCu3

计算时间

2023-08-07 03:47:27.950566

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: agm005683033).

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 agm005683033
data_agm005683033
_cell_length_a     5.48871
_cell_length_b     5.48871
_cell_length_c     8.21203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       214.25026
_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
  Ce1 Ce 0.66667 0.33333 0.43579 1.00000
  Ce2 Ce 0.33333 0.66667 0.56421 1.00000
  Ce3 Ce 0.33333 0.66667 0.93579 1.00000
  Ce4 Ce 0.66667 0.33333 0.06421 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.16675 0.33350 0.25000 1.00000
  Cu2 Cu 0.33350 0.16675 0.75000 1.00000
  Cu3 Cu 0.83325 0.66650 0.75000 1.00000
  Cu4 Cu 0.16675 0.83325 0.25000 1.00000
  Cu5 Cu 0.83325 0.16675 0.75000 1.00000
  Cu6 Cu 0.66650 0.83325 0.25000 1.00000
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