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Cd2(HgPb)5

Alexandria ALEX

Alex-ID: agm005646579 · 空间群: P-1 (#2)

基础信息

化学式
Cd2(HgPb)5
Alex-ID
agm005646579
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
340.34
ų
晶胞参数 a
5.5529
Å
晶胞参数 b
8.7376
Å
晶胞参数 c
11.0917
Å
α 角
128.57
°
β 角
89.84
°
γ 角
117.48
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2(HgPb)5
Cd
2.00 · 16.7%
Hg
5.00 · 41.7%
Pb
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0675
eV/atom
形成能
0.0675
eV/atom
校正后总能量
-21.3831
eV
原始总能量
-21.3831
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0793
eV
费米能级态密度
4.3080
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_136_spg2

分解产物

Cd Hg Pb

计算时间

2023-06-20 17:51:42.755214

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: agm005646579).

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 agm005646579
data_agm005646579
_cell_length_a     5.55287
_cell_length_b     8.73761
_cell_length_c     11.09174
_cell_angle_alpha  128.56928
_cell_angle_beta   89.83943
_cell_angle_gamma  117.48168
_cell_volume       340.34062
_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 0.00379 0.00520 0.66766 1.00000
  Cd2 Cd 0.99621 0.99480 0.33234 1.00000
  Hg1 Hg 0.75883 0.51395 0.25851 1.00000
  Hg2 Hg 0.50315 0.99769 0.82748 1.00000
  Hg3 Hg 0.49685 0.00231 0.17252 1.00000
  Hg4 Hg 0.24117 0.48605 0.74149 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.50000 0.00000 0.50000 1.00000
  Pb2 Pb 0.24117 0.48222 0.07986 1.00000
  Pb3 Pb 0.23258 0.47208 0.39754 1.00000
  Pb4 Pb 0.76742 0.52792 0.60246 1.00000
  Pb5 Pb 0.75883 0.51778 0.92014 1.00000
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