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Hg(S3O)2

Alexandria ALEX

Alex-ID: agm005669208 · 空间群: C2/c (#15)

基础信息

化学式
Hg(S3O)2
Alex-ID
agm005669208
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
520.14
ų
晶胞参数 a
19.8044
Å
晶胞参数 b
12.0671
Å
晶胞参数 c
19.8044
Å
α 角
28.69
°
β 角
55.46
°
γ 角
28.69
°

组成

元素组成(原子分数)
组成信息
化学式
Hg(S3O)2
Hg
2.00 · 11.1%
S
12.00 · 66.7%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2046
eV/atom
形成能
-0.7445
eV/atom
校正后总能量
-83.4857
eV
原始总能量
-72.7150
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1181
eV
费米能级态密度
2.7692
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3107_spg15

分解产物

HgS HgS9 SO2

计算时间

2023-07-14 07:40:31.701446

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: agm005669208).

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 agm005669208
data_agm005669208
_cell_length_a     19.80439
_cell_length_b     12.06705
_cell_length_c     19.80440
_cell_angle_alpha  28.68706
_cell_angle_beta   55.45539
_cell_angle_gamma  28.68706
_cell_volume       520.13917
_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 0.88189 0.75000 0.11811 1.00000
  Hg2 Hg 0.11811 0.25000 0.88189 1.00000
  S1 S 0.50608 0.40524 0.68000 1.00000
  S2 S 0.32000 0.09476 0.49392 1.00000
  S3 S 0.49392 0.59476 0.32000 1.00000
  S4 S 0.68000 0.90524 0.50608 1.00000
  S5 S 0.28731 0.33010 0.81195 1.00000
  S6 S 0.18805 0.16990 0.71269 1.00000
  S7 S 0.71269 0.66990 0.18805 1.00000
  S8 S 0.81195 0.83010 0.28731 1.00000
  S9 S 0.08080 0.19124 0.82155 1.00000
  S10 S 0.17845 0.30876 0.91920 1.00000
  S11 S 0.91920 0.80876 0.17845 1.00000
  S12 S 0.82155 0.69124 0.08080 1.00000
  O1 O 0.35869 0.80298 0.33626 1.00000
  O2 O 0.66374 0.69702 0.64131 1.00000
  O3 O 0.64131 0.19702 0.66374 1.00000
  O4 O 0.33626 0.30298 0.35869 1.00000
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