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Ge2H7O

Alexandria ALEX

Alex-ID: agm006193371 · 空间群: P1 (#1)

基础信息

化学式
Ge2H7O
Alex-ID
agm006193371
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
155.46
ų
晶胞参数 a
14.5335
Å
晶胞参数 b
16.6151
Å
晶胞参数 c
4.6301
Å
α 角
142.07
°
β 角
142.21
°
γ 角
13.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ge2H7O
H
7.00 · 70.0%
Ge
2.00 · 20.0%
O
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1701
eV/atom
形成能
-0.2802
eV/atom
校正后总能量
-39.6729
eV
原始总能量
-38.9706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.2972
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_1496_spg1

分解产物

H4O GeH8 Ge

计算时间

2023-12-01 01:09:41

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: agm006193371).

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 agm006193371
data_agm006193371
_cell_length_a     14.53353
_cell_length_b     16.61508
_cell_length_c     4.63015
_cell_angle_alpha  142.06932
_cell_angle_beta   142.21262
_cell_angle_gamma  13.24681
_cell_volume       155.46262
_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 0.63761 0.31523 0.31366 1.00000
  H2 H 0.11222 0.06149 0.32911 1.00000
  H3 H 0.47465 0.42570 0.11844 1.00000
  H4 H 0.42899 0.72643 0.97741 1.00000
  H5 H 0.88024 0.86181 0.46334 1.00000
  H6 H 0.97726 0.29455 0.89890 1.00000
  H7 H 0.03655 0.70824 0.31276 1.00000
  Ge1 Ge 0.53413 0.90061 0.65786 1.00000
  Ge2 Ge 0.22835 0.22857 0.34552 1.00000
  O1 O 0.19000 0.97737 0.08300 1.00000
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