Ge5(Se4I)3

Alexandria ALEX

Alex-ID: agm001817581 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Ge5(Se4I)3

Alex-ID

agm001817581

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

2,389.76

Å³

晶胞参数 a

14.5879

晶胞参数 b

14.5879

晶胞参数 c

14.5879

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

Ge5(Se4I)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.4015

eV/atom

形成能

0.1792

eV/atom

校正后总能量

-264.1639

原始总能量

-264.1640

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

64.3810

总磁矩

-0.0003

μB

其他信息

原型 ID

A3B5C12_44_spg230

分解产物

Ge4Se9 GeI4 Se

计算时间

2021-07-23 18:40:52.102145

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: agm001817581).

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 agm001817581
data_agm001817581
_cell_length_a     14.58787
_cell_length_b     14.58787
_cell_length_c     14.58787
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2389.75836
_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
  I1 I 0.75000 0.37500 0.12500 1.00000
  I2 I 0.87500 0.75000 0.12500 1.00000
  I3 I 0.37500 0.75000 0.62500 1.00000
  I4 I 0.25000 0.12500 0.37500 1.00000
  I5 I 0.87500 0.12500 0.25000 1.00000
  I6 I 0.37500 0.62500 0.25000 1.00000
  I7 I 0.62500 0.37500 0.75000 1.00000
  I8 I 0.12500 0.87500 0.75000 1.00000
  I9 I 0.75000 0.87500 0.62500 1.00000
  I10 I 0.62500 0.25000 0.37500 1.00000
  I11 I 0.12500 0.25000 0.87500 1.00000
  I12 I 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  Se1 Se 0.69214 0.13069 0.01418 1.00000
  Se2 Se 0.32205 0.51418 0.38350 1.00000
  Se3 Se 0.98582 0.36931 0.30786 1.00000
  Se4 Se 0.51418 0.19214 0.13069 1.00000
  Se5 Se 0.56145 0.69214 0.67795 1.00000
  Se6 Se 0.98582 0.61650 0.17795 1.00000
  Se7 Se 0.32205 0.80786 0.43855 1.00000
  Se8 Se 0.11650 0.93855 0.13069 1.00000
  Se9 Se 0.61650 0.98582 0.67795 1.00000
  Se10 Se 0.69214 0.56145 0.17795 1.00000
  Se11 Se 0.80786 0.48582 0.36931 1.00000
  Se12 Se 0.82205 0.88350 0.01418 1.00000
  Se13 Se 0.13069 0.69214 0.51418 1.00000
  Se14 Se 0.36931 0.38350 0.06145 1.00000
  Se15 Se 0.06145 0.88350 0.36931 1.00000
  Se16 Se 0.43855 0.13069 0.61650 1.00000
  Se17 Se 0.06145 0.17795 0.19214 1.00000
  Se18 Se 0.48582 0.67795 0.11650 1.00000
  Se19 Se 0.82205 0.93855 0.30786 1.00000
  Se20 Se 0.13069 0.43855 0.11650 1.00000
  Se21 Se 0.36931 0.98582 0.80786 1.00000
  Se22 Se 0.61650 0.63069 0.43855 1.00000
  Se23 Se 0.88350 0.82205 0.51418 1.00000
  Se24 Se 0.80786 0.32205 0.93855 1.00000
  Se25 Se 0.38350 0.36931 0.56145 1.00000
  Se26 Se 0.11650 0.17795 0.48582 1.00000
  Se27 Se 0.19214 0.67795 0.06145 1.00000
  Se28 Se 0.17795 0.06145 0.69214 1.00000
  Se29 Se 0.63069 0.01418 0.19214 1.00000
  Se30 Se 0.86931 0.56145 0.88350 1.00000
  Se31 Se 0.51418 0.32205 0.88350 1.00000
  Se32 Se 0.56145 0.86931 0.38350 1.00000
  Se33 Se 0.93855 0.82205 0.80786 1.00000
  Se34 Se 0.93855 0.11650 0.63069 1.00000
  Se35 Se 0.86931 0.30786 0.48582 1.00000
  Se36 Se 0.17795 0.11650 0.98582 1.00000
  Se37 Se 0.63069 0.61650 0.93855 1.00000
  Se38 Se 0.38350 0.01418 0.32205 1.00000
  Se39 Se 0.30786 0.43855 0.82205 1.00000
  Se40 Se 0.19214 0.51418 0.63069 1.00000
  Se41 Se 0.88350 0.06145 0.86931 1.00000
  Se42 Se 0.67795 0.19214 0.56145 1.00000
  Se43 Se 0.48582 0.80786 0.86931 1.00000
  Se44 Se 0.01418 0.38350 0.82205 1.00000
  Se45 Se 0.43855 0.30786 0.32205 1.00000
  Se46 Se 0.01418 0.63069 0.69214 1.00000
  Se47 Se 0.67795 0.48582 0.61650 1.00000
  Se48 Se 0.30786 0.86931 0.98582 1.00000

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