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CdIn2SnHg8

Alexandria ALEX

Alex-ID: agm004875685 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
CdIn2SnHg8
Alex-ID
agm004875685
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
336.60
ų
晶胞参数 a
6.3209
Å
晶胞参数 b
6.5505
Å
晶胞参数 c
10.5180
Å
α 角
62.48
°
β 角
72.51
°
γ 角
61.15
°

组成

元素组成（原子分数）
组成信息
化学式
CdIn2SnHg8
Cd
1.00 · 8.3%
In
2.00 · 16.7%
Sn
1.00 · 8.3%
Hg
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1146
eV/atom
形成能
0.1131
eV/atom
校正后总能量
-11.9954
eV
原始总能量
-11.9954
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0319
eV
费米能级态密度
5.1840
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_425_spg12

分解产物

Cd4In3 CdIn6 Sn Hg

计算时间

2022-12-19 08:34:43.861682

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: agm004875685).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004875685
data_agm004875685
_cell_length_a     6.32086
_cell_length_b     6.55050
_cell_length_c     10.51801
_cell_angle_alpha  62.47731
_cell_angle_beta   72.51369
_cell_angle_gamma  61.15304
_cell_volume       336.59656
_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 0.50000 0.50000 1.00000
  In1 In 0.23324 0.42472 0.10880 1.00000
  In2 In 0.76676 0.57528 0.89120 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.85431 0.72618 0.56521 1.00000
  Hg2 Hg 0.65411 0.48775 0.20403 1.00000
  Hg3 Hg 0.14569 0.27382 0.43479 1.00000
  Hg4 Hg 0.34589 0.51225 0.79597 1.00000
  Hg5 Hg 0.65070 0.92546 0.27607 1.00000
  Hg6 Hg 0.34930 0.07454 0.72393 1.00000
  Hg7 Hg 0.14777 0.92546 0.27607 1.00000
  Hg8 Hg 0.85223 0.07454 0.72393 1.00000
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