Sc12Mn17

Alexandria ALEX

Alex-ID: agm006215331 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式

Sc12Mn17

Alex-ID

agm006215331

元素数

位点数

空间群

I-43m (#217)

晶系

cubic

体积

513.36

Å³

晶胞参数 a

8.7367

晶胞参数 b

8.7367

晶胞参数 c

8.7367

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

Sc12Mn17

12.00 · 41.4%

17.00 · 58.6%

能量与稳定性

凸包上方能量

0.5633

eV/atom

形成能

0.4410

eV/atom

校正后总能量

-219.0729

原始总能量

-219.0729

电子结构

间接带隙

0.0000

直接带隙

0.0059

费米能级态密度

41.0813

总磁矩

51.2902

μB

其他信息

原型 ID

A12B17_2_spg217

分解产物

ScMn2 Sc

计算时间

2023-11-28 14:49:31.388193

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: agm006215331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006215331
data_agm006215331
_cell_length_a     8.73673
_cell_length_b     8.73673
_cell_length_c     8.73673
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       513.36286
_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
  Sc1 Sc 0.20137 0.79594 0.20137 1.00000
  Sc2 Sc 0.40543 0.20406 0.40543 1.00000
  Sc3 Sc 0.79863 0.00000 0.59457 1.00000
  Sc4 Sc 0.59457 0.00000 0.79863 1.00000
  Sc5 Sc 0.79863 0.59457 0.00000 1.00000
  Sc6 Sc 0.59457 0.79863 0.00000 1.00000
  Sc7 Sc 0.40543 0.40543 0.20406 1.00000
  Sc8 Sc 0.20137 0.20137 0.79594 1.00000
  Sc9 Sc 0.00000 0.59457 0.79863 1.00000
  Sc10 Sc 0.00000 0.79863 0.59457 1.00000
  Sc11 Sc 0.79594 0.20137 0.20137 1.00000
  Sc12 Sc 0.20406 0.40543 0.40543 1.00000
  Mn1 Mn 0.68188 0.25496 0.68188 1.00000
  Mn2 Mn 0.42692 0.74504 0.42692 1.00000
  Mn3 Mn 0.31812 1.00000 0.57308 1.00000
  Mn4 Mn 0.57308 1.00000 0.31812 1.00000
  Mn5 Mn 0.31812 0.57308 1.00000 1.00000
  Mn6 Mn 0.57308 0.31812 1.00000 1.00000
  Mn7 Mn 0.42692 0.42692 0.74504 1.00000
  Mn8 Mn 0.68188 0.68188 0.25496 1.00000
  Mn9 Mn 1.00000 0.57308 0.31812 1.00000
  Mn10 Mn 1.00000 0.31812 0.57308 1.00000
  Mn11 Mn 0.25496 0.68188 0.68188 1.00000
  Mn12 Mn 0.74504 0.42692 0.42692 1.00000
  Mn13 Mn 0.00000 0.36631 0.00000 1.00000
  Mn14 Mn 0.63369 0.63369 0.63369 1.00000
  Mn15 Mn 0.00000 0.00000 0.36631 1.00000
  Mn16 Mn 0.36631 0.00000 0.00000 1.00000
  Mn17 Mn 0.00000 0.00000 0.00000 1.00000

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