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Ba3(Cd2Pb)2

Alexandria ALEX

Alex-ID: agm005603708 · 空间群: C2/m (#12)

基础信息

化学式
Ba3(Cd2Pb)2
Alex-ID
agm005603708
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
312.34
ų
晶胞参数 a
5.2422
Å
晶胞参数 b
6.7873
Å
晶胞参数 c
10.1953
Å
α 角
109.33
°
β 角
90.00
°
γ 角
112.72
°

组成

元素组成(原子分数)
组成信息
化学式
Ba3(Cd2Pb)2
Ba
3.00 · 33.3%
Cd
4.00 · 44.4%
Pb
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0120
eV/atom
形成能
-0.4181
eV/atom
校正后总能量
-20.6422
eV
原始总能量
-20.6422
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
2.6153
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_33_spg2

分解产物

Ba2Cd3Pb BaCdPb

计算时间

2023-06-26 20:19:29.329196

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: agm005603708).

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 agm005603708
data_agm005603708
_cell_length_a     5.24222
_cell_length_b     6.78732
_cell_length_c     10.19533
_cell_angle_alpha  109.32510
_cell_angle_beta   90.00002
_cell_angle_gamma  112.71682
_cell_volume       312.34022
_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
  Ba1 Ba 0.67171 0.34342 0.66529 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.32829 0.65658 0.33471 1.00000
  Cd1 Cd 0.71277 0.42554 0.03558 1.00000
  Cd2 Cd 0.28723 0.57446 0.96442 1.00000
  Cd3 Cd 0.94495 0.88991 0.60574 1.00000
  Cd4 Cd 0.05505 0.11009 0.39426 1.00000
  Pb1 Pb 0.59755 0.19511 0.26416 1.00000
  Pb2 Pb 0.40245 0.80489 0.73584 1.00000
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