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Ce4ZnIn3

Alexandria ALEX

Alex-ID: agm005991390 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce4ZnIn3
Alex-ID
agm005991390
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
203.28
ų
晶胞参数 a
4.6129
Å
晶胞参数 b
4.6131
Å
晶胞参数 c
10.0944
Å
α 角
103.22
°
β 角
103.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce4ZnIn3
Zn
1.00 · 12.5%
Ce
4.00 · 50.0%
In
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.2984
eV/atom
校正后总能量
-35.7096
eV
原始总能量
-35.7096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
18.0910
总磁矩
2.1572
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Ce3(ZnIn)2 Ce2In CeIn

计算时间

2023-10-09 05:14:51.064077

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: agm005991390).

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 agm005991390
data_agm005991390
_cell_length_a     4.61294
_cell_length_b     4.61311
_cell_length_c     10.09442
_cell_angle_alpha  103.21776
_cell_angle_beta   103.20817
_cell_angle_gamma  90.00000
_cell_volume       203.27729
_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
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.37865 0.37864 0.75729 1.00000
  Ce2 Ce 0.62135 0.62136 0.24271 1.00000
  Ce3 Ce 0.12135 0.12140 0.24270 1.00000
  Ce4 Ce 0.87865 0.87860 0.75730 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.74993 0.24992 0.49987 1.00000
  In3 In 0.25007 0.75008 0.50013 1.00000
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