GeH2(C2F5)2

Alexandria ALEX

Alex-ID: agm005291206 · 空间群: Fdd2 (#43)

Alexandria Database API

基础信息

化学式

GeH2(C2F5)2

Alex-ID

agm005291206

元素数

位点数

空间群

Fdd2 (#43)

晶系

orthorhombic

体积

486.24

Å³

晶胞参数 a

5.5011

晶胞参数 b

9.9936

晶胞参数 c

9.6023

α 角

85.48

β 角

73.35

γ 角

74.02

组成

元素组成（原子分数）

组成信息

化学式

GeH2(C2F5)2

2.00 · 5.9%

4.00 · 11.8%

8.00 · 23.5%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.3888

eV/atom

形成能

-1.4965

eV/atom

校正后总能量

-175.2774

原始总能量

-175.2774

电子结构

间接带隙

6.3538

直接带隙

6.3584

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D10_61_spg43

分解产物

HF GeF4 C CF4

计算时间

2024-10-04 21:10:00

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: agm005291206).

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 agm005291206
data_agm005291206
_cell_length_a     5.50108
_cell_length_b     9.99358
_cell_length_c     9.60230
_cell_angle_alpha  85.47817
_cell_angle_beta   73.35468
_cell_angle_gamma  74.02422
_cell_volume       486.23700
_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 0.76167 0.50000 0.50000 1.00000
  Ge2 Ge 0.01167 0.00000 0.00000 1.00000
  H1 H 0.82333 0.53196 0.63652 1.00000
  H2 H 0.99181 0.46804 0.36348 1.00000
  H3 H 0.10529 0.96804 0.13652 1.00000
  H4 H 0.20985 0.03196 0.86348 1.00000
  C1 C 0.58748 0.34107 0.54593 1.00000
  C2 C 0.47448 0.65893 0.45407 1.00000
  C3 C 0.67855 0.15893 0.04593 1.00000
  C4 C 0.88341 0.84107 0.95407 1.00000
  C5 C 0.78168 0.19434 0.53522 1.00000
  C6 C 0.51124 0.80566 0.46478 1.00000
  C7 C 0.72602 0.30566 0.03522 1.00000
  C8 C 0.06689 0.69434 0.96478 1.00000
  F1 F 0.43605 0.34241 0.45259 1.00000
  F2 F 0.23104 0.65759 0.54741 1.00000
  F3 F 0.52845 0.15759 0.95259 1.00000
  F4 F 0.63863 0.84241 0.04741 1.00000
  F5 F 0.42113 0.35621 0.68522 1.00000
  F6 F 0.46256 0.64379 0.31478 1.00000
  F7 F 0.52735 0.14379 0.18522 1.00000
  F8 F 0.85635 0.85621 0.81478 1.00000
  F9 F 0.93350 0.16864 0.39632 1.00000
  F10 F 0.49847 0.83136 0.60368 1.00000
  F11 F 0.85214 0.33136 0.89632 1.00000
  F12 F 0.07983 0.66864 0.10368 1.00000
  F13 F 0.94251 0.18780 0.62145 1.00000
  F14 F 0.75176 0.81220 0.37855 1.00000
  F15 F 0.88031 0.31220 0.12145 1.00000
  F16 F 0.31397 0.68780 0.87855 1.00000
  F17 F 0.65460 0.09349 0.57728 1.00000
  F18 F 0.32537 0.90651 0.42272 1.00000
  F19 F 0.49809 0.40651 0.07728 1.00000
  F20 F 0.98188 0.59349 0.92272 1.00000

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