Cd(InHg6)2

Alexandria ALEX

Alex-ID: agm005778799 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Cd(InHg6)2

Alex-ID

agm005778799

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

885.79

Å³

晶胞参数 a

6.2403

晶胞参数 b

6.2400

晶胞参数 c

22.7480

α 角

90.00

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Cd(InHg6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0961

eV/atom

形成能

0.0949

eV/atom

校正后总能量

-18.7399

原始总能量

-18.7399

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

4.6050

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_69_spg125

分解产物

Cd4In3 CdIn6 Hg

计算时间

2023-07-16 18:57:50.494646

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: agm005778799).

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 agm005778799
data_agm005778799
_cell_length_a     6.24028
_cell_length_b     6.24002
_cell_length_c     22.74799
_cell_angle_alpha  89.99995
_cell_angle_beta   90.00078
_cell_angle_gamma  89.99321
_cell_volume       885.79402
_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
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 1.00000 1.00000
  In1 In 0.50000 0.00000 0.22739 1.00000
  In2 In 1.00000 0.50000 0.22739 1.00000
  In3 In 0.00000 0.50000 0.77261 1.00000
  In4 In 0.50000 1.00000 0.77261 1.00000
  Hg1 Hg 0.50000 0.50000 0.80111 1.00000
  Hg2 Hg 0.00000 1.00000 0.80111 1.00000
  Hg3 Hg 0.75154 0.74850 0.90591 1.00000
  Hg4 Hg 0.25154 0.75150 0.90593 1.00000
  Hg5 Hg 0.00000 1.00000 0.33104 1.00000
  Hg6 Hg 0.24846 0.74850 0.09407 1.00000
  Hg7 Hg 0.80698 0.30702 0.56721 1.00000
  Hg8 Hg 0.50000 0.50000 0.33104 1.00000
  Hg9 Hg 0.24846 0.25150 0.90591 1.00000
  Hg10 Hg 0.74846 0.75150 0.09409 1.00000
  Hg11 Hg 0.30699 0.19297 0.56722 1.00000
  Hg12 Hg 0.69302 0.19298 0.43279 1.00000
  Hg13 Hg 1.00000 0.00000 0.66896 1.00000
  Hg14 Hg 0.19301 0.30703 0.43278 1.00000
  Hg15 Hg 0.25154 0.24850 0.09409 1.00000
  Hg16 Hg 0.80699 0.69297 0.43278 1.00000
  Hg17 Hg 0.69301 0.80703 0.56722 1.00000
  Hg18 Hg 1.00000 0.00000 0.19889 1.00000
  Hg19 Hg 0.19302 0.69298 0.56721 1.00000
  Hg20 Hg 0.50000 0.50000 0.66896 1.00000
  Hg21 Hg 0.74846 0.24850 0.90593 1.00000
  Hg22 Hg 0.50000 0.50000 0.19889 1.00000
  Hg23 Hg 0.30698 0.80702 0.43279 1.00000
  Hg24 Hg 0.75154 0.25150 0.09407 1.00000

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