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Sm3Zn2In

Alexandria ALEX

Alex-ID: agm017484702 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Sm3Zn2In
Alex-ID
agm017484702
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
306.60
ų
晶胞参数 a
8.2796
Å
晶胞参数 b
8.2796
Å
晶胞参数 c
7.4499
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
Sm3Zn2In
Sm
6.00 · 50.0%
Zn
4.00 · 33.3%
In
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-0.3593
eV/atom
校正后总能量
-43.3049
eV
原始总能量
-43.3049
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0275
eV
费米能级态密度
14.3950
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3_2512_spg10

分解产物

Sm2ZnIn SmZn

计算时间

2025-03-02 05:56:54

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: agm017484702).

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 agm017484702
data_agm017484702
_cell_length_a     8.27965
_cell_length_b     8.27965
_cell_length_c     7.44994
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.10572
_cell_volume       306.60130
_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
  Sm1 Sm 0.83653 0.16347 0.73484 1.00000
  Sm2 Sm 0.50000 0.50000 0.26248 1.00000
  Sm3 Sm 0.16347 0.83653 0.26516 1.00000
  Sm4 Sm 0.83653 0.16347 0.26516 1.00000
  Sm5 Sm 0.16347 0.83653 0.73484 1.00000
  Sm6 Sm 0.50000 0.50000 0.73752 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  Zn3 Zn 0.33156 0.66844 0.50000 1.00000
  Zn4 Zn 0.66844 0.33156 0.50000 1.00000
  In1 In 0.33339 0.66661 0.00000 1.00000
  In2 In 0.66661 0.33339 0.00000 1.00000
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