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Ca3Bi2Pb

Alexandria ALEX

Alex-ID: agm005753355 · 空间群: Immm (#71)

基础信息

化学式
Ca3Bi2Pb
Alex-ID
agm005753355
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
194.33
ų
晶胞参数 a
4.8028
Å
晶胞参数 b
4.6864
Å
晶胞参数 c
9.2612
Å
α 角
104.60
°
β 角
105.04
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3Bi2Pb
Ca
3.00 · 50.0%
Bi
2.00 · 33.3%
Pb
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-0.7238
eV/atom
校正后总能量
-21.8191
eV
原始总能量
-21.8191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0386
eV
费米能级态密度
1.1447
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_386_spg107

分解产物

Ca16Bi11 CaPb3 Ca11Bi10

计算时间

2023-08-07 06:54:11.977289

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: agm005753355).

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 agm005753355
data_agm005753355
_cell_length_a     4.80279
_cell_length_b     4.68640
_cell_length_c     9.26125
_cell_angle_alpha  104.59681
_cell_angle_beta   105.04262
_cell_angle_gamma  89.99361
_cell_volume       194.33395
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.83073 0.33248 0.66131 1.00000
  Ca3 Ca 0.16927 0.66752 0.33869 1.00000
  Bi1 Bi 0.35813 0.85998 0.71633 1.00000
  Bi2 Bi 0.64187 0.14002 0.28367 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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