Bi(PdPb)3

Alexandria ALEX

Alex-ID: agm005908063 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Bi(PdPb)3

Alex-ID

agm005908063

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

346.85

Å³

晶胞参数 a

7.4166

晶胞参数 b

7.4166

晶胞参数 c

7.4166

α 角

69.72

β 角

69.72

γ 角

69.72

组成

元素组成（原子分数）

组成信息

化学式

Bi(PdPb)3

2.00 · 14.3%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0779

eV/atom

形成能

-0.1737

eV/atom

校正后总能量

-63.6010

原始总能量

-63.6010

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

5.7540

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_300_spg148

分解产物

BiPd2Pb PdPb2

计算时间

2023-08-06 12:25:03.523534

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: agm005908063).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005908063
data_agm005908063
_cell_length_a     7.41662
_cell_length_b     7.41662
_cell_length_c     7.41662
_cell_angle_alpha  69.71901
_cell_angle_beta   69.71899
_cell_angle_gamma  69.71900
_cell_volume       346.85026
_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
  Bi1 Bi 0.33612 0.33612 0.33612 1.00000
  Bi2 Bi 0.66388 0.66388 0.66388 1.00000
  Pd1 Pd 0.54291 0.31589 0.94090 1.00000
  Pd2 Pd 0.31589 0.94090 0.54291 1.00000
  Pd3 Pd 0.94090 0.54291 0.31589 1.00000
  Pd4 Pd 0.05910 0.45709 0.68411 1.00000
  Pd5 Pd 0.68411 0.05910 0.45709 1.00000
  Pd6 Pd 0.45709 0.68411 0.05910 1.00000
  Pb1 Pb 0.83803 0.35014 0.10830 1.00000
  Pb2 Pb 0.10830 0.83803 0.35014 1.00000
  Pb3 Pb 0.35014 0.10830 0.83803 1.00000
  Pb4 Pb 0.64986 0.89170 0.16197 1.00000
  Pb5 Pb 0.89170 0.16197 0.64986 1.00000
  Pb6 Pb 0.16197 0.64986 0.89170 1.00000

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