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Ce3SmIn4

Alexandria ALEX

Alex-ID: agm049014792 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce3SmIn4
Alex-ID
agm049014792
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
221.65
ų
晶胞参数 a
9.9048
Å
晶胞参数 b
9.9048
Å
晶胞参数 c
9.9048
Å
α 角
151.44
°
β 角
151.44
°
γ 角
40.83
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3SmIn4
Ce
3.00 · 37.5%
Sm
1.00 · 12.5%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-0.3676
eV/atom
校正后总能量
-36.5448
eV
原始总能量
-36.5448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
19.2083
总磁矩
3.7946
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

SmIn CeIn

计算时间

2025-02-24 15:46:35

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: agm049014792).

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 agm049014792
data_agm049014792
_cell_length_a     9.90484
_cell_length_b     9.90484
_cell_length_c     9.90484
_cell_angle_alpha  151.43874
_cell_angle_beta   151.43874
_cell_angle_gamma  40.83350
_cell_volume       221.64771
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.24814 0.24814 0.00000 1.00000
  Ce3 Ce 0.75186 0.75186 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  In1 In 0.37546 0.87546 0.50000 1.00000
  In2 In 0.62454 0.12454 0.50000 1.00000
  In3 In 0.12454 0.62454 0.50000 1.00000
  In4 In 0.87546 0.37546 0.50000 1.00000
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