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Cd4Hg11

Alexandria ALEX

Alex-ID: agm005536627 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
Cd4Hg11
Alex-ID
agm005536627
元素数
2
位点数
30
空间群
Pnnm (#58)
晶系
orthorhombic
体积
816.48
ų
晶胞参数 a
6.1000
Å
晶胞参数 b
11.9478
Å
晶胞参数 c
11.2030
Å
α 角
89.76
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cd4Hg11
Cd
8.00 · 26.7%
Hg
22.00 · 73.3%

能量与稳定性

凸包上方能量
0.0806
eV/atom
形成能
0.0806
eV/atom
校正后总能量
-12.9099
eV
原始总能量
-12.9099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
8.3455
总磁矩
0.0000
μB

其他信息

原型 ID

A4B11_12_spg58

分解产物

Hg Cd

计算时间

2023-05-28 15:16:27.191836

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: agm005536627).

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 agm005536627
data_agm005536627
_cell_length_a     6.10001
_cell_length_b     11.94782
_cell_length_c     11.20296
_cell_angle_alpha  89.75550
_cell_angle_beta   90.00032
_cell_angle_gamma  89.99965
_cell_volume       816.48468
_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 1.00000 0.12806 0.50635 1.00000
  Cd2 Cd 0.00000 0.87194 0.49365 1.00000
  Cd3 Cd 0.50000 0.99467 0.74874 1.00000
  Cd4 Cd 0.50000 0.00533 0.25126 1.00000
  Cd5 Cd 0.50000 0.37193 0.00764 1.00000
  Cd6 Cd 0.50000 0.62807 0.99236 1.00000
  Cd7 Cd 0.00000 0.50496 0.24892 1.00000
  Cd8 Cd 1.00000 0.49504 0.75108 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.50000 1.00000
  Hg3 Hg 0.99999 0.37302 0.49899 1.00000
  Hg4 Hg 0.00001 0.62698 0.50101 1.00000
  Hg5 Hg 0.50000 0.87295 0.00178 1.00000
  Hg6 Hg 0.50000 0.12705 0.99822 1.00000
  Hg7 Hg 1.00000 0.01036 0.26269 1.00000
  Hg8 Hg 0.00000 0.98964 0.73731 1.00000
  Hg9 Hg 0.50000 0.14071 0.50009 1.00000
  Hg10 Hg 0.50001 0.85929 0.49991 1.00000
  Hg11 Hg 0.50000 0.48931 0.76281 1.00000
  Hg12 Hg 0.50000 0.51069 0.23719 1.00000
  Hg13 Hg 0.00000 0.35925 0.99968 1.00000
  Hg14 Hg 1.00000 0.64075 0.00032 1.00000
  Hg15 Hg 0.25053 0.25646 0.25205 1.00000
  Hg16 Hg 0.25053 0.74355 0.74794 1.00000
  Hg17 Hg 0.75057 0.24353 0.75173 1.00000
  Hg18 Hg 0.75057 0.75647 0.24827 1.00000
  Hg19 Hg 0.24943 0.24353 0.75173 1.00000
  Hg20 Hg 0.24943 0.75647 0.24827 1.00000
  Hg21 Hg 0.74947 0.25645 0.25206 1.00000
  Hg22 Hg 0.74947 0.74354 0.74795 1.00000
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