BiSb3Pb5

Alexandria ALEX

Alex-ID: agm072595908 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

BiSb3Pb5

Alex-ID

agm072595908

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

310.64

Å³

晶胞参数 a

6.4955

晶胞参数 b

6.3453

晶胞参数 c

7.9242

α 角

80.59

β 角

81.03

γ 角

100.76

组成

元素组成（原子分数）

组成信息

化学式

BiSb3Pb5

1.00 · 11.1%

3.00 · 33.3%

5.00 · 55.6%

能量与稳定性

凸包上方能量

0.1824

eV/atom

形成能

0.1810

eV/atom

校正后总能量

-33.1609

原始总能量

-33.1609

电子结构

间接带隙

0.0000

直接带隙

0.0803

费米能级态密度

5.0501

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_1628_spg2

分解产物

BiSb Sb Pb

计算时间

2024-09-24 20:04:16.111761

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: agm072595908).

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 agm072595908
data_agm072595908
_cell_length_a     6.49555
_cell_length_b     6.34533
_cell_length_c     7.92424
_cell_angle_alpha  80.58585
_cell_angle_beta   81.03236
_cell_angle_gamma  100.75775
_cell_volume       310.63704
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Pb2 Pb 0.37441 0.80712 0.17187 1.00000
  Pb3 Pb 0.62559 0.19288 0.82813 1.00000
  Pb4 Pb 0.80280 0.38728 0.16998 1.00000
  Pb5 Pb 0.19720 0.61272 0.83002 1.00000

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