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Ce5SmIn6

Alexandria ALEX

Alex-ID: agm014819476 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ce5SmIn6
Alex-ID
agm014819476
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
327.74
ų
晶胞参数 a
7.6198
Å
晶胞参数 b
7.6198
Å
晶胞参数 c
9.4348
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.25
°

组成

元素组成（原子分数）
组成信息
化学式
Ce5SmIn6
Ce
5.00 · 41.7%
Sm
1.00 · 8.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0057
eV/atom
形成能
-0.3634
eV/atom
校正后总能量
-55.3720
eV
原始总能量
-55.3720
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
28.4093
总磁矩
5.4801
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

SmIn CeIn

计算时间

2025-01-02 14:54:49

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: agm014819476).

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 agm014819476
data_agm014819476
_cell_length_a     7.61977
_cell_length_b     7.61977
_cell_length_c     9.43479
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25192
_cell_volume       327.74309
_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 0.83269 0.16731 0.00000 1.00000
  Ce2 Ce 0.17786 0.82214 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.82214 0.17786 0.50000 1.00000
  Ce5 Ce 0.16731 0.83269 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.66366 0.33634 0.75113 1.00000
  In2 In 0.66366 0.33634 0.24887 1.00000
  In3 In 0.00000 0.00000 0.25304 1.00000
  In4 In 0.00000 0.00000 0.74696 1.00000
  In5 In 0.33634 0.66366 0.75113 1.00000
  In6 In 0.33634 0.66366 0.24887 1.00000
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