MnCu12Ge(SbSe8)2

Alexandria ALEX

Alex-ID: agm011104522 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

MnCu12Ge(SbSe8)2

Alex-ID

agm011104522

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

717.25

Å³

晶胞参数 a

9.7671

晶胞参数 b

9.7671

晶胞参数 c

9.7671

α 角

109.43

β 角

109.43

γ 角

109.55

组成

元素组成（原子分数）

组成信息

化学式

MnCu12Ge(SbSe8)2

1.00 · 3.1%

12.00 · 37.5%

1.00 · 3.1%

2.00 · 6.3%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0196

eV/atom

形成能

-0.1848

eV/atom

校正后总能量

-133.7136

原始总能量

-133.7136

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

23.1978

总磁矩

2.4061

μB

其他信息

原型 ID

ABC2D12E16_0_spg121

分解产物

Cu3SbSe4 Cu3GeSe4 MnCu3Se4

计算时间

2024-12-05 11:37:01

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: agm011104522).

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 agm011104522
data_agm011104522
_cell_length_a     9.76706
_cell_length_b     9.76706
_cell_length_c     9.76706
_cell_angle_alpha  109.43043
_cell_angle_beta   109.43043
_cell_angle_gamma  109.55284
_cell_volume       717.24810
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.75213 0.75213 0.50057 1.00000
  Cu2 Cu 0.75095 0.99220 0.24603 1.00000
  Cu3 Cu 0.99220 0.75095 0.24603 1.00000
  Cu4 Cu 0.74844 0.24787 0.00000 1.00000
  Cu5 Cu 0.25383 0.00780 0.75875 1.00000
  Cu6 Cu 0.49508 0.24905 0.24125 1.00000
  Cu7 Cu 0.25156 0.25156 0.49943 1.00000
  Cu8 Cu 0.74617 0.50492 0.75397 1.00000
  Cu9 Cu 0.50492 0.74617 0.75397 1.00000
  Cu10 Cu 0.24787 0.74844 0.00000 1.00000
  Cu11 Cu 0.24905 0.49508 0.24125 1.00000
  Cu12 Cu 0.00780 0.25383 0.75875 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00001 0.00001 0.74791 1.00000
  Se2 Se 0.99863 0.22866 0.50065 1.00000
  Se3 Se 0.22866 0.99863 0.50065 1.00000
  Se4 Se 0.74790 0.99999 0.00000 1.00000
  Se5 Se 0.27199 0.77134 0.76997 1.00000
  Se6 Se 0.50202 0.00137 0.23003 1.00000
  Se7 Se 0.25210 0.25210 0.25209 1.00000
  Se8 Se 0.72801 0.49798 0.49935 1.00000
  Se9 Se 0.49798 0.72801 0.49935 1.00000
  Se10 Se 0.99999 0.74790 0.00000 1.00000
  Se11 Se 0.00137 0.50202 0.23003 1.00000
  Se12 Se 0.77134 0.27199 0.76997 1.00000
  Se13 Se 0.74650 0.74650 0.25044 1.00000
  Se14 Se 0.50394 0.25350 0.00000 1.00000
  Se15 Se 0.49606 0.49606 0.74956 1.00000
  Se16 Se 0.25350 0.50394 0.00000 1.00000

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