Cs2Si2Hg3S8

Alexandria ALEX

Alex-ID: agm009185027 · 空间群: Aea2 (#41)

Alexandria Database API

基础信息

化学式

Cs2Si2Hg3S8

Alex-ID

agm009185027

元素数

位点数

空间群

Aea2 (#41)

晶系

orthorhombic

体积

911.42

Å³

晶胞参数 a

6.7152

晶胞参数 b

6.7152

晶胞参数 c

20.3958

α 角

90.00

β 角

90.00

γ 角

97.71

组成

元素组成（原子分数）

组成信息

化学式

Cs2Si2Hg3S8

4.00 · 13.3%

6.00 · 20.0%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.0076

eV/atom

形成能

-1.0158

eV/atom

校正后总能量

-123.7968

原始总能量

-113.1815

电子结构

间接带隙

1.9127

直接带隙

2.0352

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3D8_12_spg41

分解产物

Cs2Si2Hg3S8

计算时间

2025-02-28 20:27:54

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: agm009185027).

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 agm009185027
data_agm009185027
_cell_length_a     6.71523
_cell_length_b     6.71523
_cell_length_c     20.39577
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.71139
_cell_volume       911.41655
_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
  Cs1 Cs 0.82125 0.48431 0.11218 1.00000
  Cs2 Cs 0.48431 0.82125 0.88782 1.00000
  Cs3 Cs 0.32125 0.98431 0.38782 1.00000
  Cs4 Cs 0.98431 0.32125 0.61218 1.00000
  Si1 Si 0.34475 0.97719 0.14368 1.00000
  Si2 Si 0.97719 0.34475 0.85632 1.00000
  Si3 Si 0.84475 0.47719 0.35632 1.00000
  Si4 Si 0.47719 0.84475 0.64368 1.00000
  Hg1 Hg 0.26226 0.41139 0.24485 1.00000
  Hg2 Hg 0.41139 0.26226 0.75515 1.00000
  Hg3 Hg 0.76226 0.91139 0.25515 1.00000
  Hg4 Hg 0.91139 0.76226 0.74485 1.00000
  Hg5 Hg 0.05676 0.05676 0.00000 1.00000
  Hg6 Hg 0.55676 0.55676 0.50000 1.00000
  S1 S 0.16194 0.44886 0.35895 1.00000
  S2 S 0.44886 0.16194 0.64105 1.00000
  S3 S 0.66194 0.94886 0.14105 1.00000
  S4 S 0.94886 0.66194 0.85895 1.00000
  S5 S 0.29281 0.28707 0.13298 1.00000
  S6 S 0.28707 0.29281 0.86702 1.00000
  S7 S 0.79281 0.78707 0.36702 1.00000
  S8 S 0.78707 0.79281 0.63298 1.00000
  S9 S 0.26193 0.83731 0.04860 1.00000
  S10 S 0.83731 0.26193 0.95140 1.00000
  S11 S 0.76193 0.33731 0.45140 1.00000
  S12 S 0.33731 0.76193 0.54860 1.00000
  S13 S 0.19211 0.82962 0.22266 1.00000
  S14 S 0.82962 0.19211 0.77734 1.00000
  S15 S 0.32962 0.69211 0.72266 1.00000
  S16 S 0.69211 0.32962 0.27734 1.00000

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