导航

HEAS Data Platform · 材料科学计算数据库

Er6Zn23Ge

Alexandria ALEX

Alex-ID: agm005283643 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Er6Zn23Ge
Alex-ID
agm005283643
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
518.96
ų
晶胞参数 a
9.0202
Å
晶胞参数 b
9.0202
Å
晶胞参数 c
9.0202
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er6Zn23Ge
Er
6.00 · 20.0%
Zn
23.00 · 76.7%
Ge
1.00 · 3.3%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.3300
eV/atom
校正后总能量
-71.2935
eV
原始总能量
-71.2935
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0486
eV
费米能级态密度
7.8210
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C23_0_spg225

分解产物

Er13Zn58 Er3(Zn2Ge)2 Er2Zn17

计算时间

2023-05-15 08:30:58.512154

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: agm005283643).

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 agm005283643
data_agm005283643
_cell_length_a     9.02021
_cell_length_b     9.02021
_cell_length_c     9.02021
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       518.96068
_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
  Er1 Er 0.28256 0.71744 0.28256 1.00000
  Er2 Er 0.71744 0.71744 0.28256 1.00000
  Er3 Er 0.28256 0.71744 0.71744 1.00000
  Er4 Er 0.71744 0.28256 0.71744 1.00000
  Er5 Er 0.28256 0.28256 0.71744 1.00000
  Er6 Er 0.71744 0.28256 0.28256 1.00000
  Zn1 Zn 0.12630 0.62109 0.12630 1.00000
  Zn2 Zn 0.12630 0.12630 0.62109 1.00000
  Zn3 Zn 0.62109 0.12630 0.12630 1.00000
  Zn4 Zn 0.12630 0.12630 0.12630 1.00000
  Zn5 Zn 0.87370 0.37891 0.87370 1.00000
  Zn6 Zn 0.87370 0.87370 0.37891 1.00000
  Zn7 Zn 0.37891 0.87370 0.87370 1.00000
  Zn8 Zn 0.87370 0.87370 0.87370 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Zn10 Zn 0.50000 0.50000 0.00000 1.00000
  Zn11 Zn 0.00000 0.50000 0.50000 1.00000
  Zn12 Zn 0.50000 0.00000 0.50000 1.00000
  Zn13 Zn 0.00000 0.00000 0.50000 1.00000
  Zn14 Zn 0.50000 0.00000 0.00000 1.00000
  Zn15 Zn 0.00000 0.00000 0.00000 1.00000
  Zn16 Zn 0.33175 0.00474 0.33175 1.00000
  Zn17 Zn 0.33175 0.33175 0.00474 1.00000
  Zn18 Zn 0.00474 0.33175 0.33175 1.00000
  Zn19 Zn 0.33175 0.33175 0.33175 1.00000
  Zn20 Zn 0.66825 0.99526 0.66825 1.00000
  Zn21 Zn 0.66825 0.66825 0.99526 1.00000
  Zn22 Zn 0.99526 0.66825 0.66825 1.00000
  Zn23 Zn 0.66825 0.66825 0.66825 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
获取直接链接