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GeH8

Alexandria ALEX

Alex-ID: agm006250737 · 空间群: Pmn2_1 (#31)

基础信息

化学式
GeH8
Alex-ID
agm006250737
元素数
2
位点数
18
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
195.24
ų
晶胞参数 a
5.2877
Å
晶胞参数 b
5.2441
Å
晶胞参数 c
7.0410
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
GeH8
H
16.00 · 88.9%
Ge
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.0613
eV/atom
校正后总能量
-62.1736
eV
原始总能量
-62.1736
eV

电子结构

间接带隙
6.3437
eV
直接带隙
6.4297
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB8_2_spg31

分解产物

GeH8

计算时间

2023-12-27 17:02:20

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: agm006250737).

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 agm006250737
data_agm006250737
_cell_length_a     5.28765
_cell_length_b     5.24415
_cell_length_c     7.04099
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.24122
_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
  H1 H 0.00000 0.52156 0.48433 1.00000
  H2 H 0.50000 0.47844 0.98433 1.00000
  H3 H 0.00000 0.99789 0.48487 1.00000
  H4 H 0.50000 0.00211 0.98487 1.00000
  H5 H 0.23610 0.76187 0.23191 1.00000
  H6 H 0.26390 0.23813 0.73191 1.00000
  H7 H 0.73610 0.23813 0.73191 1.00000
  H8 H 0.76390 0.76187 0.23191 1.00000
  H9 H 0.00000 0.70840 0.80806 1.00000
  H10 H 0.50000 0.29160 0.30806 1.00000
  H11 H 0.00000 0.76330 0.90653 1.00000
  H12 H 0.50000 0.23670 0.40653 1.00000
  H13 H 0.00000 0.24723 0.15735 1.00000
  H14 H 0.50000 0.75277 0.65735 1.00000
  H15 H 0.00000 0.28948 0.05530 1.00000
  H16 H 0.50000 0.71052 0.55530 1.00000
  Ge1 Ge 0.00000 0.75926 0.35834 1.00000
  Ge2 Ge 0.50000 0.24074 0.85834 1.00000
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