HgS6

Alexandria ALEX

Alex-ID: agm070472869 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

HgS6

Alex-ID

agm070472869

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,094.01

Å³

晶胞参数 a

9.2847

晶胞参数 b

12.7483

晶胞参数 c

11.5481

α 角

67.14

β 角

70.00

γ 角

62.40

组成

元素组成（原子分数）

组成信息

化学式

HgS6

4.00 · 14.3%

24.00 · 85.7%

能量与稳定性

凸包上方能量

0.0824

eV/atom

形成能

-0.4745

eV/atom

校正后总能量

-113.7875

原始总能量

-97.8645

电子结构

间接带隙

1.2395

直接带隙

1.2666

费米能级态密度

-0.0094

总磁矩

0.0000

μB

其他信息

原型 ID

AB6_408_spg1

分解产物

HgS HgS9

计算时间

2024-08-19 02:28:03.707026

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: agm070472869).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm070472869
data_agm070472869
_cell_length_a     9.28474
_cell_length_b     12.74826
_cell_length_c     11.54808
_cell_angle_alpha  67.14104
_cell_angle_beta   69.99575
_cell_angle_gamma  62.40338
_cell_volume       1094.01420
_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 0.23161 0.78961 0.71784 1.00000
  Hg2 Hg 0.34982 0.20691 0.34787 1.00000
  Hg3 Hg 0.38479 0.35629 0.65344 1.00000
  Hg4 Hg 0.23642 0.63279 0.03801 1.00000
  S1 S 0.07158 0.54847 0.40625 1.00000
  S2 S 0.49725 0.86777 0.76845 1.00000
  S3 S 0.82736 0.70053 0.17842 1.00000
  S4 S 0.55963 0.18797 0.55221 1.00000
  S5 S 0.74106 0.95061 0.18452 1.00000
  S6 S 0.94121 0.86766 0.70952 1.00000
  S7 S 0.62499 0.27661 0.79513 1.00000
  S8 S 0.38673 0.90446 0.26351 1.00000
  S9 S 0.14142 0.54605 0.67558 1.00000
  S10 S 0.43957 0.82150 0.96621 1.00000
  S11 S 0.17497 0.01960 0.35820 1.00000
  S12 S 0.47741 0.34067 0.18335 1.00000
  S13 S 0.81080 0.98324 0.81949 1.00000
  S14 S 0.50146 0.01252 0.12521 1.00000
  S15 S 0.71540 0.88247 0.36711 1.00000
  S16 S 0.82336 0.16660 0.70356 1.00000
  S17 S 0.78638 0.66597 0.36089 1.00000
  S18 S 0.06751 0.39871 0.53649 1.00000
  S19 S 0.78648 0.18852 0.51848 1.00000
  S20 S 0.52082 0.72133 0.71813 1.00000
  S21 S 0.13977 0.64791 0.49425 1.00000
  S22 S 0.23324 0.05600 0.49119 1.00000
  S23 S 0.19524 0.83891 0.02020 1.00000
  S24 S 0.33372 0.42032 0.04650 1.00000

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