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Ce2Al3Zn5

Alexandria ALEX

Alex-ID: agm035637125 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Ce2Al3Zn5
Alex-ID
agm035637125
元素数
3
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
192.16
ų
晶胞参数 a
4.2633
Å
晶胞参数 b
4.2633
Å
晶胞参数 c
10.5725
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce2Al3Zn5
Ce
2.00 · 20.0%
Al
3.00 · 30.0%
Zn
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0161
eV/atom
形成能
-0.3304
eV/atom
校正后总能量
-32.7992
eV
原始总能量
-32.7992
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.5213
总磁矩
1.3002
μB

其他信息

原型 ID

A2B3C5_880_spg115

分解产物

Ce3Zn22 Ce(AlZn)2 Ce3Zn11

计算时间

2025-02-26 16:07:50

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: agm035637125).

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 agm035637125
data_agm035637125
_cell_length_a     4.26326
_cell_length_b     4.26326
_cell_length_c     10.57245
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.15852
_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 0.00000 0.50000 0.74834 1.00000
  Ce2 Ce 0.50000 0.00000 0.25166 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.36541 1.00000
  Al3 Al 0.50000 0.00000 0.63459 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.50000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.13367 1.00000
  Zn4 Zn 0.50000 0.00000 0.86633 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
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