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Ce2Sm3Zn2

Alexandria ALEX

Alex-ID: agm012133147 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce2Sm3Zn2
Alex-ID
agm012133147
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
184.45
ų
晶胞参数 a
14.7557
Å
晶胞参数 b
14.7557
Å
晶胞参数 c
14.7557
Å
α 角
166.14
°
β 角
166.14
°
γ 角
19.66
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Sm3Zn2
Ce
2.00 · 28.6%
Sm
3.00 · 42.9%
Zn
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-0.1449
eV/atom
校正后总能量
-29.6093
eV
原始总能量
-29.6093
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
10.1980
总磁矩
-0.0298
μB

其他信息

原型 ID

A2B2C3_51_spg65

分解产物

Sm4Zn3 Ce Sm

计算时间

2025-06-06 23:36:53

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: agm012133147).

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 agm012133147
data_agm012133147
_cell_length_a     14.75568
_cell_length_b     14.75568
_cell_length_c     14.75568
_cell_angle_alpha  166.13577
_cell_angle_beta   166.13577
_cell_angle_gamma  19.65542
_cell_volume       184.45206
_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 0.78754 0.78754 0.00000 1.00000
  Ce2 Ce 0.21246 0.21246 1.00000 1.00000
  Sm1 Sm 0.62828 0.62828 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.37172 0.37172 1.00000 1.00000
  Zn1 Zn 0.93502 0.93502 0.00000 1.00000
  Zn2 Zn 0.06498 0.06498 1.00000 1.00000
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