导航

HEAS Data Platform · 材料科学计算数据库

Mn3Sn2

Alexandria ALEX

Alex-ID: agm008487337 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Mn3Sn2
Alex-ID
agm008487337
元素数
2
位点数
20
空间群
Ia-3d (#230)
晶系
cubic
体积
360.37
ų
晶胞参数 a
7.7646
Å
晶胞参数 b
7.7646
Å
晶胞参数 c
7.7646
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3Sn2
Mn
12.00 · 60.0%
Sn
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.5412
eV/atom
形成能
0.5302
eV/atom
校正后总能量
-131.4542
eV
原始总能量
-131.4542
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
24.6899
总磁矩
34.8939
μB

其他信息

原型 ID

A2B3_3340_spg230

分解产物

MnSn Mn

计算时间

2024-05-29 22:30:01.253802

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: agm008487337).

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 agm008487337
data_agm008487337
_cell_length_a     7.76465
_cell_length_b     7.76465
_cell_length_c     7.76465
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       360.36584
_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
  Mn1 Mn 0.12500 0.87500 0.25000 1.00000
  Mn2 Mn 0.37500 0.62500 0.75000 1.00000
  Mn3 Mn 0.87500 0.25000 0.12500 1.00000
  Mn4 Mn 0.62500 0.75000 0.37500 1.00000
  Mn5 Mn 0.25000 0.12500 0.87500 1.00000
  Mn6 Mn 0.75000 0.37500 0.62500 1.00000
  Mn7 Mn 0.62500 0.37500 0.25000 1.00000
  Mn8 Mn 0.87500 0.12500 0.75000 1.00000
  Mn9 Mn 0.37500 0.25000 0.62500 1.00000
  Mn10 Mn 0.12500 0.75000 0.87500 1.00000
  Mn11 Mn 0.25000 0.62500 0.37500 1.00000
  Mn12 Mn 0.75000 0.87500 0.12500 1.00000
  Sn1 Sn 0.25000 0.25000 0.25000 1.00000
  Sn2 Sn 0.25000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.25000 0.50000 1.00000
  Sn4 Sn 0.75000 0.75000 0.75000 1.00000
  Sn5 Sn 0.50000 0.00000 0.25000 1.00000
  Sn6 Sn 0.75000 0.50000 0.00000 1.00000
  Sn7 Sn 0.50000 0.00000 0.75000 1.00000
  Sn8 Sn 0.00000 0.75000 0.50000 1.00000
获取直接链接