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Sn2H9F3

Alexandria ALEX

Alex-ID: agm006191663 · 空间群: P-1 (#2)

基础信息

化学式
Sn2H9F3
Alex-ID
agm006191663
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
153.28
ų
晶胞参数 a
7.5374
Å
晶胞参数 b
6.0796
Å
晶胞参数 c
4.7875
Å
α 角
87.10
°
β 角
87.56
°
γ 角
135.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sn2H9F3
Sn
2.00 · 14.3%
F
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.3527
eV/atom
形成能
-0.5416
eV/atom
校正后总能量
-49.0079
eV
原始总能量
-49.0079
eV

电子结构

间接带隙
0.5123
eV
直接带隙
0.9807
eV
费米能级态密度
-0.0473
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1161_spg2

分解产物

SnH2F2 H9F Sn

计算时间

2024-02-01 23:26:44

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: agm006191663).

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 agm006191663
data_agm006191663
_cell_length_a     7.53742
_cell_length_b     6.07960
_cell_length_c     4.78753
_cell_angle_alpha  87.10375
_cell_angle_beta   87.55523
_cell_angle_gamma  135.25298
_cell_volume       153.28017
_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 0.29331 0.46339 0.75652 1.00000
  Sn2 Sn 0.70669 0.53661 0.24348 1.00000
  F1 F 0.36286 0.21104 0.56921 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
  F3 F 0.63714 0.78896 0.43079 1.00000
  H1 H 0.89098 0.52536 0.94931 1.00000
  H2 H 0.88837 0.60505 0.49929 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.11163 0.39495 0.50071 1.00000
  H5 H 0.50847 0.90190 0.85557 1.00000
  H6 H 0.49153 0.09810 0.14443 1.00000
  H7 H 0.10902 0.47464 0.05069 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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