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HgS2F3

Alexandria ALEX

Alex-ID: agm005695782 · 空间群: C2/c (#15)

基础信息

化学式
HgS2F3
Alex-ID
agm005695782
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
219.78
ų
晶胞参数 a
8.7425
Å
晶胞参数 b
8.7425
Å
晶胞参数 c
3.9297
Å
α 角
93.52
°
β 角
93.52
°
γ 角
47.17
°

组成

元素组成(原子分数)
组成信息
化学式
HgS2F3
Hg
2.00 · 16.7%
S
4.00 · 33.3%
F
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.6221
eV/atom
形成能
-0.9055
eV/atom
校正后总能量
-36.6211
eV
原始总能量
-33.9672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2384
总磁矩
-0.0010
μB

其他信息

原型 ID

AB2C3_2391_spg15

分解产物

Hg3(SF)2 SF4 HgS9

计算时间

2023-09-02 23:35:19.804980

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: agm005695782).

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 agm005695782
data_agm005695782
_cell_length_a     8.74247
_cell_length_b     8.74247
_cell_length_c     3.92967
_cell_angle_alpha  93.52216
_cell_angle_beta   93.52216
_cell_angle_gamma  47.17100
_cell_volume       219.77501
_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
  Hg1 Hg 0.76459 0.23541 0.75000 1.00000
  Hg2 Hg 0.23541 0.76459 0.25000 1.00000
  S1 S 0.37419 0.24248 0.63909 1.00000
  S2 S 0.24248 0.37419 0.13909 1.00000
  S3 S 0.75752 0.62581 0.86091 1.00000
  S4 S 0.62581 0.75752 0.36091 1.00000
  F1 F 0.62489 0.37511 0.25000 1.00000
  F2 F 0.37511 0.62489 0.75000 1.00000
  F3 F 0.90342 0.90661 0.97089 1.00000
  F4 F 0.09339 0.09658 0.52911 1.00000
  F5 F 0.90661 0.90342 0.47089 1.00000
  F6 F 0.09658 0.09339 0.02911 1.00000
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