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SbF3

Alexandria ALEX

Alex-ID: agm080713766 · 空间群: Pc (#7)

基础信息

化学式
SbF3
Alex-ID
agm080713766
元素数
2
位点数
16
空间群
Pc (#7)
晶系
monoclinic
体积
327.72
ų
晶胞参数 a
8.1707
Å
晶胞参数 b
8.1980
Å
晶胞参数 c
5.8800
Å
α 角
103.24
°
β 角
102.98
°
γ 角
113.83
°

组成

元素组成(原子分数)
组成信息
化学式
SbF3
Sb
4.00 · 25.0%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-2.7100
eV/atom
校正后总能量
-76.8964
eV
原始总能量
-76.8964
eV

电子结构

间接带隙
4.8197
eV
直接带隙
4.8221
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_5005_spg63

分解产物

SbF3

计算时间

2025-03-08 16:11:45

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: agm080713766).

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 agm080713766
data_agm080713766
_cell_length_a     8.17067
_cell_length_b     8.19799
_cell_length_c     5.87995
_cell_angle_alpha  103.23735
_cell_angle_beta   102.98091
_cell_angle_gamma  113.82701
_cell_volume       327.71973
_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
  Sb1 Sb 0.87218 0.87357 0.90228 1.00000
  Sb2 Sb 0.87324 0.37251 0.40228 1.00000
  Sb3 Sb 0.37323 0.87252 0.40223 1.00000
  Sb4 Sb 0.37213 0.37348 0.90222 1.00000
  F1 F 0.67981 0.86850 0.62034 1.00000
  F2 F 0.06915 0.06790 0.82350 1.00000
  F3 F 0.36897 0.68044 0.12022 1.00000
  F4 F 0.89042 0.67773 0.65368 1.00000
  F5 F 0.06855 0.56888 0.32407 1.00000
  F6 F 0.39076 0.17809 0.65341 1.00000
  F7 F 0.17715 0.89009 0.15366 1.00000
  F8 F 0.56864 0.06847 0.32360 1.00000
  F9 F 0.18002 0.36867 0.62022 1.00000
  F10 F 0.67701 0.38995 0.15380 1.00000
  F11 F 0.86939 0.18089 0.12009 1.00000
  F12 F 0.56936 0.56830 0.82440 1.00000
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