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Cd2In3Bi4

Alexandria ALEX

Alex-ID: agm005663563 · 空间群: C2/c (#15)

基础信息

化学式
Cd2In3Bi4
Alex-ID
agm005663563
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
550.05
ų
晶胞参数 a
9.1981
Å
晶胞参数 b
13.4494
Å
晶胞参数 c
8.6749
Å
α 角
39.18
°
β 角
68.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cd2In3Bi4
Cd
4.00 · 22.2%
In
6.00 · 33.3%
Bi
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
0.0776
eV/atom
校正后总能量
-49.9633
eV
原始总能量
-49.9633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0347
eV
费米能级态密度
9.3241
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_777_spg15

分解产物

Cd4In3 CdIn6 Bi

计算时间

2023-06-27 02:28:39.016029

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: agm005663563).

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 agm005663563
data_agm005663563
_cell_length_a     9.19811
_cell_length_b     13.44940
_cell_length_c     8.67491
_cell_angle_alpha  39.17788
_cell_angle_beta   68.32856
_cell_angle_gamma  90.00023
_cell_volume       550.05396
_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 0.58657 0.69592 0.32037 1.00000
  Cd2 Cd 0.91343 0.01629 0.67963 1.00000
  Cd3 Cd 0.41343 0.30408 0.67963 1.00000
  Cd4 Cd 0.08657 0.98371 0.32037 1.00000
  In1 In 0.96026 0.79510 0.22695 1.00000
  In2 In 0.53974 0.02205 0.77304 1.00000
  In3 In 0.03974 0.20490 0.77305 1.00000
  In4 In 0.46026 0.97795 0.22696 1.00000
  In5 In 0.25000 0.48305 1.00000 1.00000
  In6 In 0.75000 0.51695 0.00000 1.00000
  Bi1 Bi 0.37257 0.62084 0.17220 1.00000
  Bi2 Bi 0.12742 0.79304 0.82780 1.00000
  Bi3 Bi 0.62743 0.37916 0.82780 1.00000
  Bi4 Bi 0.87258 0.20696 0.17220 1.00000
  Bi5 Bi 0.16357 0.64193 0.53609 1.00000
  Bi6 Bi 0.33644 0.17802 0.46391 1.00000
  Bi7 Bi 0.83643 0.35807 0.46391 1.00000
  Bi8 Bi 0.66356 0.82198 0.53609 1.00000
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