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ThGeF6

Alexandria ALEX

Alex-ID: agm002269802 · 空间群: C2/m (#12)

基础信息

化学式
ThGeF6
Alex-ID
agm002269802
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
133.52
ų
晶胞参数 a
5.0095
Å
晶胞参数 b
5.7746
Å
晶胞参数 c
5.0095
Å
α 角
95.47
°
β 角
110.83
°
γ 角
95.47
°

组成

元素组成(原子分数)
组成信息
化学式
ThGeF6
Ge
1.00 · 12.5%
Th
1.00 · 12.5%
F
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.1586
eV/atom
形成能
-3.5697
eV/atom
校正后总能量
-49.1205
eV
原始总能量
-49.1205
eV

电子结构

间接带隙
4.5290
eV
直接带隙
4.6526
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_2_spg12

分解产物

GeF2 ThF4

计算时间

2018-12-31 10:15:13

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: agm002269802).

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 agm002269802
data_agm002269802
_cell_length_a     5.00955
_cell_length_b     5.77456
_cell_length_c     5.00955
_cell_angle_alpha  95.47461
_cell_angle_beta   110.83104
_cell_angle_gamma  95.47461
_cell_volume       133.51643
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  F1 F 0.38691 0.28130 0.06184 1.00000
  F2 F 0.28974 0.79443 0.28974 1.00000
  F3 F 0.71026 0.20557 0.71026 1.00000
  F4 F 0.61309 0.71870 0.93816 1.00000
  F5 F 0.93816 0.71870 0.61309 1.00000
  F6 F 0.06184 0.28130 0.38691 1.00000
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