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GeH4

Alexandria ALEX

Alex-ID: agm079284541 · 空间群: P1 (#1)

基础信息

化学式
GeH4
Alex-ID
agm079284541
元素数
2
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
199.12
ų
晶胞参数 a
7.6017
Å
晶胞参数 b
6.3964
Å
晶胞参数 c
6.1814
Å
α 角
110.95
°
β 角
104.35
°
γ 角
121.84
°

组成

元素组成(原子分数)
组成信息
化学式
GeH4
Ge
3.00 · 20.0%
H
12.00 · 80.0%

能量与稳定性

凸包上方能量
0.1051
eV/atom
形成能
0.0499
eV/atom
校正后总能量
-51.9800
eV
原始总能量
-51.9800
eV

电子结构

间接带隙
2.0372
eV
直接带隙
2.4167
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_2640_spg1

分解产物

GeH8 Ge

计算时间

2025-05-29 01:48:14

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: agm079284541).

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 agm079284541
data_agm079284541
_cell_length_a     7.60170
_cell_length_b     6.39640
_cell_length_c     6.18141
_cell_angle_alpha  110.95366
_cell_angle_beta   104.34772
_cell_angle_gamma  121.83971
_cell_volume       199.12104
_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
  Ge1 Ge 0.52307 0.63702 0.99423 1.00000
  Ge2 Ge 0.03620 0.39264 0.52946 1.00000
  Ge3 Ge 0.70492 0.95107 0.50217 1.00000
  H1 H 0.86009 0.85059 0.50103 1.00000
  H2 H 0.67223 0.18484 0.96526 1.00000
  H3 H 0.03134 0.74344 0.15933 1.00000
  H4 H 0.45101 0.19506 0.34353 1.00000
  H5 H 0.54113 0.35987 0.39729 1.00000
  H6 H 0.36417 0.28825 0.83255 1.00000
  H7 H 0.64497 0.73799 0.84133 1.00000
  H8 H 0.28740 0.61894 0.86007 1.00000
  H9 H 0.66199 0.24934 0.08545 1.00000
  H10 H 0.15707 0.38134 0.36176 1.00000
  H11 H 0.00880 0.74484 0.03457 1.00000
  H12 H 0.05561 0.66478 0.59195 1.00000
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