Cs2CdHgI6

Alexandria ALEX

Alex-ID: agm004958366 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Cs2CdHgI6

Alex-ID

agm004958366

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

587.34

Å³

晶胞参数 a

8.7072

晶胞参数 b

8.7029

晶胞参数 c

10.2610

α 角

64.86

β 角

64.83

γ 角

60.13

组成

元素组成（原子分数）

组成信息

化学式

Cs2CdHgI6

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0451

eV/atom

形成能

-0.8658

eV/atom

校正后总能量

-20.9562

原始总能量

-20.9562

电子结构

间接带隙

2.2128

直接带隙

2.2128

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_29_spg148

分解产物

Cs2Hg3I8 CsCdI3 Cs2CdI4

计算时间

2022-07-21 22:16:32.961257

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: agm004958366).

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 agm004958366
data_agm004958366
_cell_length_a     8.70722
_cell_length_b     8.70290
_cell_length_c     10.26098
_cell_angle_alpha  64.86397
_cell_angle_beta   64.82667
_cell_angle_gamma  60.13029
_cell_volume       587.33934
_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 0.54003 0.54039 0.37860 1.00000
  Cs2 Cs 0.04318 0.04249 0.87137 1.00000
  Cd1 Cd 0.76698 0.76780 0.69911 1.00000
  Hg1 Hg 0.26262 0.26171 0.21296 1.00000
  I1 I 0.61297 0.15233 0.22823 1.00000
  I2 I 0.15290 0.00499 0.22839 1.00000
  I3 I 0.00668 0.61178 0.22859 1.00000
  I4 I 0.50461 0.66421 0.72193 1.00000
  I5 I 0.66316 0.11031 0.72256 1.00000
  I6 I 0.10846 0.50560 0.72346 1.00000

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