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Ge2OF4

Alexandria ALEX

Alex-ID: agm005999212 · 空间群: Cc (#9)

基础信息

化学式
Ge2OF4
Alex-ID
agm005999212
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
272.60
ų
晶胞参数 a
5.6183
Å
晶胞参数 b
10.1247
Å
晶胞参数 c
10.1558
Å
α 角
104.97
°
β 角
80.96
°
γ 角
150.43
°

组成

元素组成(原子分数)
组成信息
化学式
Ge2OF4
Ge
4.00 · 28.6%
O
2.00 · 14.3%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0479
eV/atom
形成能
-2.4206
eV/atom
校正后总能量
-73.6386
eV
原始总能量
-72.2340
eV

电子结构

间接带隙
3.9218
eV
直接带隙
4.0849
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3177_spg9

分解产物

Ge5F12 GeF3 GeO2

计算时间

2023-10-20 00:04:46

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: agm005999212).

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 agm005999212
data_agm005999212
_cell_length_a     5.61828
_cell_length_b     10.12467
_cell_length_c     10.15583
_cell_angle_alpha  104.96907
_cell_angle_beta   80.96218
_cell_angle_gamma  150.43351
_cell_volume       272.60019
_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 0.26021 0.78021 0.35998 1.00000
  Ge2 Ge 0.49872 0.21153 0.56229 1.00000
  Ge3 Ge 0.18775 0.39985 0.93784 1.00000
  Ge4 Ge 0.15175 0.17133 0.13981 1.00000
  O1 O 0.25480 0.93064 0.50396 1.00000
  O2 O 0.99842 0.17572 0.99590 1.00000
  F1 F 0.12632 0.53309 0.57912 1.00000
  F2 F 0.85681 0.25040 0.78433 1.00000
  F3 F 0.70052 0.07656 0.26115 1.00000
  F4 F 0.30127 0.21649 0.44853 1.00000
  F5 F 0.31984 0.21447 0.71572 1.00000
  F6 F 0.10631 0.51999 0.05153 1.00000
  F7 F 0.68813 0.56577 0.23842 1.00000
  F8 F 0.79916 0.70395 0.92141 1.00000
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