Zn5Co6Ge

Alexandria ALEX

Alex-ID: agm006136255 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Zn5Co6Ge

Alex-ID

agm006136255

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

142.27

Å³

晶胞参数 a

4.0587

晶胞参数 b

5.7479

晶胞参数 c

6.4288

α 角

90.00

β 角

108.45

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zn5Co6Ge

5.00 · 41.7%

6.00 · 50.0%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0416

eV/atom

形成能

-0.0388

eV/atom

校正后总能量

-54.2162

原始总能量

-54.2162

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

16.3891

总磁矩

1.0022

μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Zn2Co3Ge Zn11Co2 Co

计算时间

2023-08-24 17:05:25.696710

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: agm006136255).

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 agm006136255
data_agm006136255
_cell_length_a     4.05872
_cell_length_b     5.74787
_cell_length_c     6.42879
_cell_angle_alpha  89.99988
_cell_angle_beta   108.45020
_cell_angle_gamma  89.99991
_cell_volume       142.26817
_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
  Zn1 Zn 0.66702 0.50000 0.33468 1.00000
  Zn2 Zn 0.32745 0.99999 0.65406 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.67255 0.00001 0.34594 1.00000
  Zn5 Zn 0.33298 0.50000 0.66532 1.00000
  Co1 Co 0.83847 0.75272 0.67624 1.00000
  Co2 Co 0.83849 0.24728 0.67626 1.00000
  Co3 Co 0.50000 0.23885 0.99999 1.00000
  Co4 Co 0.50000 0.76115 0.00001 1.00000
  Co5 Co 0.16151 0.75272 0.32374 1.00000
  Co6 Co 0.16153 0.24728 0.32376 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000

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