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CeSm2In3

Alexandria ALEX

Alex-ID: agm017229045 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CeSm2In3
Alex-ID
agm017229045
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
334.43
ų
晶胞参数 a
7.8676
Å
晶胞参数 b
7.8676
Å
晶胞参数 c
9.0008
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.11
°

组成

元素组成（原子分数）
组成信息
化学式
CeSm2In3
Ce
2.00 · 16.7%
Sm
4.00 · 33.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-0.4194
eV/atom
校正后总能量
-52.4124
eV
原始总能量
-52.4124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
18.4993
总磁矩
2.1878
μB

其他信息

原型 ID

AB2C3_229_spg2

分解产物

SmIn CeIn

计算时间

2025-02-05 10:53:49

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: agm017229045).

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 agm017229045
data_agm017229045
_cell_length_a     7.86765
_cell_length_b     7.86765
_cell_length_c     9.00080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11163
_cell_volume       334.43250
_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 0.32709 0.67291 0.00000 1.00000
  Ce2 Ce 0.67291 0.32709 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.33268 0.66732 0.50000 1.00000
  Sm4 Sm 0.66732 0.33268 0.50000 1.00000
  In1 In 0.83562 0.16438 0.74754 1.00000
  In2 In 0.50000 0.50000 0.24951 1.00000
  In3 In 0.16438 0.83562 0.25246 1.00000
  In4 In 0.83562 0.16438 0.25246 1.00000
  In5 In 0.16438 0.83562 0.74754 1.00000
  In6 In 0.50000 0.50000 0.75049 1.00000
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