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Sm2Zn2SnAu2

Alexandria ALEX

Alex-ID: agm090453375 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Zn2SnAu2
Alex-ID
agm090453375
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
153.18
ų
晶胞参数 a
5.6872
Å
晶胞参数 b
5.6872
Å
晶胞参数 c
6.8421
Å
α 角
72.21
°
β 角
107.79
°
γ 角
132.76
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Zn2SnAu2
Sm
2.00 · 28.6%
Zn
2.00 · 28.6%
Sn
1.00 · 14.3%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
-0.6200
eV/atom
校正后总能量
-26.9011
eV
原始总能量
-26.9011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
3.9007
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_17_spg12

分解产物

Sm3Zn7Au4 SmZnAu Sm2Zn17 SmSnAu

计算时间

2025-06-30 03:53:35

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: agm090453375).

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 agm090453375
data_agm090453375
_cell_length_a     5.68719
_cell_length_b     5.68719
_cell_length_c     6.84208
_cell_angle_alpha  72.20735
_cell_angle_beta   107.79265
_cell_angle_gamma  132.75814
_cell_volume       153.18204
_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 0.64862 0.35138 0.27199 1.00000
  Sm2 Sm 0.35138 0.64862 0.72801 1.00000
  Zn1 Zn 0.89970 0.10030 0.06318 1.00000
  Zn2 Zn 0.10030 0.89970 0.93682 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.65880 0.34120 0.75438 1.00000
  Au2 Au 0.34120 0.65880 0.24562 1.00000
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