Sr4Bi7Pb4

Alexandria ALEX

Alex-ID: agm005581925 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Sr4Bi7Pb4

Alex-ID

agm005581925

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

1,067.32

Å³

晶胞参数 a

6.9002

晶胞参数 b

12.9067

晶胞参数 c

12.9067

α 角

85.90

β 角

74.50

γ 角

74.50

组成

元素组成（原子分数）

组成信息

化学式

Sr4Bi7Pb4

8.00 · 26.7%

14.00 · 46.7%

8.00 · 26.7%

能量与稳定性

凸包上方能量

0.0914

eV/atom

形成能

-0.3774

eV/atom

校正后总能量

-108.8393

原始总能量

-108.8393

电子结构

间接带隙

0.0000

直接带隙

0.0153

费米能级态密度

13.8023

总磁矩

0.0000

μB

其他信息

原型 ID

A4B4C7_7_spg139

分解产物

Sr2Bi3 SrBi2 Pb

计算时间

2023-06-08 18:10:07.328092

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: agm005581925).

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 agm005581925
data_agm005581925
_cell_length_a     6.90018
_cell_length_b     12.90670
_cell_length_c     12.90670
_cell_angle_alpha  85.90245
_cell_angle_beta   74.49573
_cell_angle_gamma  74.49573
_cell_volume       1067.31832
_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
  Sr1 Sr 0.86492 0.27016 0.00000 1.00000
  Sr2 Sr 0.13508 0.72984 0.00000 1.00000
  Sr3 Sr 0.13508 0.00000 0.72984 1.00000
  Sr4 Sr 0.86492 0.00000 0.27016 1.00000
  Sr5 Sr 0.50000 0.81488 0.18512 1.00000
  Sr6 Sr 0.50000 0.18512 0.81488 1.00000
  Sr7 Sr 0.31488 0.18512 0.18512 1.00000
  Sr8 Sr 0.68512 0.81488 0.81488 1.00000
  Bi1 Bi 0.50000 0.58569 0.41431 1.00000
  Bi2 Bi 0.50000 0.41431 0.58569 1.00000
  Bi3 Bi 0.08569 0.41431 0.41431 1.00000
  Bi4 Bi 0.91431 0.58569 0.58569 1.00000
  Bi5 Bi 0.74405 0.00000 0.00000 1.00000
  Bi6 Bi 0.25595 0.00000 1.00000 1.00000
  Bi7 Bi 0.69660 0.60681 0.00000 1.00000
  Bi8 Bi 0.30340 0.39319 0.00000 1.00000
  Bi9 Bi 0.30340 0.00000 0.39319 1.00000
  Bi10 Bi 0.69660 0.00000 0.60681 1.00000
  Bi11 Bi 0.00000 0.27121 0.72879 1.00000
  Bi12 Bi 1.00000 0.72879 0.27121 1.00000
  Bi13 Bi 0.27121 0.72879 0.72879 1.00000
  Bi14 Bi 0.72879 0.27121 0.27121 1.00000
  Pb1 Pb 0.10215 0.79571 0.50000 1.00000
  Pb2 Pb 0.39785 0.20429 0.50000 1.00000
  Pb3 Pb 0.39785 0.50000 0.20429 1.00000
  Pb4 Pb 0.10215 0.50000 0.79571 1.00000
  Pb5 Pb 0.89785 0.50000 0.20429 1.00000
  Pb6 Pb 0.60215 0.50000 0.79571 1.00000
  Pb7 Pb 0.60215 0.79571 0.50000 1.00000
  Pb8 Pb 0.89785 0.20429 0.50000 1.00000

获取直接链接