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Cd2(InHg3)3

Alexandria ALEX

Alex-ID: agm005607835 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Cd2(InHg3)3
Alex-ID
agm005607835
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
415.84
ų
晶胞参数 a
3.2138
Å
晶胞参数 b
13.1970
Å
晶胞参数 c
13.1966
Å
α 角
48.56
°
β 角
83.01
°
γ 角
83.01
°

组成

元素组成（原子分数）
组成信息
化学式
Cd2(InHg3)3
Cd
2.00 · 14.3%
In
3.00 · 21.4%
Hg
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0945
eV/atom
形成能
0.0926
eV/atom
校正后总能量
-12.1078
eV
原始总能量
-12.1078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9992
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_165_spg71

分解产物

Cd4In3 CdIn6 Hg

计算时间

2023-06-14 01:40:32.407880

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: agm005607835).

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 agm005607835
data_agm005607835
_cell_length_a     3.21377
_cell_length_b     13.19697
_cell_length_c     13.19656
_cell_angle_alpha  48.56462
_cell_angle_beta   83.00633
_cell_angle_gamma  83.00655
_cell_volume       415.84303
_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 0.26865 0.73135 1.00000
  Cd2 Cd 0.50000 0.73135 0.26865 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.79972 0.20028 0.20030 1.00000
  In3 In 0.20028 0.79972 0.79970 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.69641 0.14136 0.46582 1.00000
  Hg3 Hg 0.30359 0.85864 0.53418 1.00000
  Hg4 Hg 0.69641 0.46583 0.14135 1.00000
  Hg5 Hg 0.30359 0.53417 0.85865 1.00000
  Hg6 Hg 0.89454 0.92247 0.28846 1.00000
  Hg7 Hg 0.10546 0.07753 0.71154 1.00000
  Hg8 Hg 0.89455 0.28844 0.92248 1.00000
  Hg9 Hg 0.10545 0.71156 0.07752 1.00000
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