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Sm3ZnBi2

Alexandria ALEX

Alex-ID: agm003418892 · 空间群: Immm (#71)

基础信息

化学式
Sm3ZnBi2
Alex-ID
agm003418892
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
380.34
ų
晶胞参数 a
6.3377
Å
晶胞参数 b
9.0627
Å
晶胞参数 c
7.6826
Å
α 角
107.15
°
β 角
114.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3ZnBi2
Sm
6.00 · 50.0%
Zn
2.00 · 16.7%
Bi
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1650
eV/atom
形成能
-0.5622
eV/atom
校正后总能量
-53.1684
eV
原始总能量
-53.1684
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
14.5538
总磁矩
-0.0069
μB

其他信息

原型 ID

AB2C3_425_spg71

分解产物

Sm5Bi3 SmZn2 SmBi

计算时间

2022-02-15 21:37:46.239849

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: agm003418892).

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 agm003418892
data_agm003418892
_cell_length_a     6.33771
_cell_length_b     9.06272
_cell_length_c     7.68264
_cell_angle_alpha  107.15145
_cell_angle_beta   114.36009
_cell_angle_gamma  90.00000
_cell_volume       380.33611
_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 0.50111 0.25000 1.00000 1.00000
  Sm2 Sm 0.49889 0.75000 0.00000 1.00000
  Sm3 Sm 0.16474 0.08233 0.32931 1.00000
  Sm4 Sm 0.83543 0.41767 0.67069 1.00000
  Sm5 Sm 0.16457 0.58233 0.32931 1.00000
  Sm6 Sm 0.83526 0.91767 0.67069 1.00000
  Zn1 Zn 0.99856 0.75000 1.00000 1.00000
  Zn2 Zn 0.00144 0.25000 0.00000 1.00000
  Bi1 Bi 0.66938 0.58475 0.33891 1.00000
  Bi2 Bi 0.66953 0.08475 0.33891 1.00000
  Bi3 Bi 0.33047 0.91525 0.66109 1.00000
  Bi4 Bi 0.33062 0.41525 0.66109 1.00000
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