Cs2(HgI3)3

Alexandria ALEX

Alex-ID: agm005608552 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2(HgI3)3

Alex-ID

agm005608552

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,514.80

Å³

晶胞参数 a

11.8263

晶胞参数 b

13.2644

晶胞参数 c

13.2644

α 角

132.04

β 角

94.62

γ 角

94.62

组成

元素组成（原子分数）

组成信息

化学式

Cs2(HgI3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0870

eV/atom

形成能

-0.5587

eV/atom

校正后总能量

-49.1368

原始总能量

-49.1368

电子结构

间接带隙

0.5159

直接带隙

0.5427

费米能级态密度

-0.4194

总磁矩

2.0117

μB

其他信息

原型 ID

A2B3C9_218_spg12

分解产物

CsI4 Cs2Hg3I8 HgI2

计算时间

2023-06-14 08:49:04.771906

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: agm005608552).

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 agm005608552
data_agm005608552
_cell_length_a     11.82631
_cell_length_b     13.26442
_cell_length_c     13.26442
_cell_angle_alpha  132.03633
_cell_angle_beta   94.61897
_cell_angle_gamma  94.61899
_cell_volume       1514.79880
_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 0.15773 0.48383 0.18802 1.00000
  Cs2 Cs 0.84227 0.81198 0.51617 1.00000
  Cs3 Cs 0.84227 0.51617 0.81198 1.00000
  Cs4 Cs 0.15773 0.18802 0.48383 1.00000
  Hg1 Hg 0.36350 0.17896 0.17896 1.00000
  Hg2 Hg 0.63650 0.82104 0.82104 1.00000
  Hg3 Hg 0.65864 0.99080 0.29205 1.00000
  Hg4 Hg 0.34136 0.70795 0.00920 1.00000
  Hg5 Hg 0.34136 0.00920 0.70795 1.00000
  Hg6 Hg 0.65864 0.29205 0.99080 1.00000
  I1 I 0.50000 0.22934 0.77066 1.00000
  I2 I 0.16218 0.48038 0.89148 1.00000
  I3 I 0.16218 0.89148 0.48038 1.00000
  I4 I 0.83782 0.51962 0.10852 1.00000
  I5 I 0.72920 0.58682 0.58682 1.00000
  I6 I 0.27080 0.41318 0.41318 1.00000
  I7 I 0.53232 0.38029 0.20306 1.00000
  I8 I 0.46768 0.79694 0.61971 1.00000
  I9 I 0.46768 0.61971 0.79694 1.00000
  I10 I 0.53232 0.20306 0.38029 1.00000
  I11 I 0.99696 0.72898 0.72898 1.00000
  I12 I 0.77753 0.90171 0.07173 1.00000
  I13 I 0.77753 0.07173 0.90171 1.00000
  I14 I 0.22247 0.09829 0.92827 1.00000
  I15 I 0.22247 0.92827 0.09829 1.00000
  I16 I 0.50000 0.77066 0.22934 1.00000
  I17 I 0.00304 0.27102 0.27102 1.00000
  I18 I 0.83782 0.10852 0.51962 1.00000

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