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SnGeF4

Alexandria ALEX

Alex-ID: agm003733306 · 空间群: I4_1md (#109)

基础信息

化学式
SnGeF4
Alex-ID
agm003733306
元素数
3
位点数
12
空间群
I4_1md (#109)
晶系
tetragonal
体积
226.72
ų
晶胞参数 a
6.6560
Å
晶胞参数 b
6.6560
Å
晶胞参数 c
6.6560
Å
α 角
110.65
°
β 角
110.65
°
γ 角
107.14
°

组成

元素组成(原子分数)
组成信息
化学式
SnGeF4
Sn
2.00 · 16.7%
Ge
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0960
eV/atom
形成能
-2.4053
eV/atom
校正后总能量
-57.4688
eV
原始总能量
-57.4688
eV

电子结构

间接带隙
3.2503
eV
直接带隙
3.3969
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_287_spg9

分解产物

Sn2GeF6 GeF2

计算时间

2022-04-18 11:42:21.000945

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: agm003733306).

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 agm003733306
data_agm003733306
_cell_length_a     6.65601
_cell_length_b     6.65601
_cell_length_c     6.65601
_cell_angle_alpha  110.64820
_cell_angle_beta   110.64820
_cell_angle_gamma  107.14207
_cell_volume       226.71754
_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
  Sn1 Sn 0.71009 0.71009 0.00000 1.00000
  Sn2 Sn 0.46009 0.96009 0.50000 1.00000
  Ge1 Ge 0.21210 0.21210 0.00000 1.00000
  Ge2 Ge 0.96210 0.46210 0.50000 1.00000
  F1 F 0.25952 0.95853 0.69901 1.00000
  F2 F 0.77937 0.46064 0.68126 1.00000
  F3 F 0.70853 0.50952 0.19901 1.00000
  F4 F 0.21064 0.02938 0.18126 1.00000
  F5 F 0.31051 0.50952 0.80099 1.00000
  F6 F 0.84811 0.02937 0.81874 1.00000
  F7 F 0.77937 0.09811 0.31874 1.00000
  F8 F 0.25952 0.56051 0.30099 1.00000
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