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Cd2BiPb6

Alexandria ALEX

Alex-ID: agm005652283 · 空间群: C2/c (#15)

基础信息

化学式
Cd2BiPb6
Alex-ID
agm005652283
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
543.90
ų
晶胞参数 a
5.9200
Å
晶胞参数 b
9.8810
Å
晶胞参数 c
9.8810
Å
α 角
71.73
°
β 角
83.75
°
γ 角
83.75
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2BiPb6
Cd
4.00 · 22.2%
Bi
2.00 · 11.1%
Pb
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0451
eV/atom
形成能
0.0451
eV/atom
校正后总能量
-55.1440
eV
原始总能量
-55.1440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0246
eV
费米能级态密度
7.0687
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_645_spg15

分解产物

Cd Bi Pb

计算时间

2023-07-06 16:15:49.450812

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: agm005652283).

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 agm005652283
data_agm005652283
_cell_length_a     5.92003
_cell_length_b     9.88100
_cell_length_c     9.88100
_cell_angle_alpha  71.73417
_cell_angle_beta   83.75113
_cell_angle_gamma  83.75112
_cell_volume       543.90057
_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 0.41010 0.53884 0.79242 1.00000
  Cd2 Cd 0.08990 0.20758 0.46116 1.00000
  Cd3 Cd 0.58990 0.46116 0.20758 1.00000
  Cd4 Cd 0.91010 0.79242 0.53884 1.00000
  Bi1 Bi 0.25000 0.12510 0.87490 1.00000
  Bi2 Bi 0.75000 0.87490 0.12510 1.00000
  Pb1 Pb 0.47131 0.67991 0.43752 1.00000
  Pb2 Pb 0.02869 0.56248 0.32009 1.00000
  Pb3 Pb 0.52869 0.32009 0.56248 1.00000
  Pb4 Pb 0.97131 0.43752 0.67991 1.00000
  Pb5 Pb 0.64900 0.10255 0.35313 1.00000
  Pb6 Pb 0.85100 0.64687 0.89745 1.00000
  Pb7 Pb 0.35100 0.89745 0.64687 1.00000
  Pb8 Pb 0.14900 0.35313 0.10255 1.00000
  Pb9 Pb 0.31021 0.75668 0.00969 1.00000
  Pb10 Pb 0.18979 0.99031 0.24332 1.00000
  Pb11 Pb 0.68979 0.24332 0.99031 1.00000
  Pb12 Pb 0.81021 0.00969 0.75668 1.00000
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