Bi3Pb7

Alexandria ALEX

Alex-ID: agm005535804 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Bi3Pb7

Alex-ID

agm005535804

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

646.49

Å³

晶胞参数 a

6.9791

晶胞参数 b

13.5803

晶胞参数 c

11.0813

α 角

127.41

β 角

52.22

γ 角

119.71

组成

元素组成（原子分数）

组成信息

化学式

Bi3Pb7

6.00 · 30.0%

14.00 · 70.0%

能量与稳定性

凸包上方能量

0.0229

eV/atom

形成能

0.0229

eV/atom

校正后总能量

-74.7447

原始总能量

-74.7447

电子结构

间接带隙

0.0000

直接带隙

0.0517

费米能级态密度

8.2091

总磁矩

0.0000

μB

其他信息

原型 ID

A3B7_88_spg1

分解产物

Pb Bi

计算时间

2023-05-28 16:19:27.705930

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: agm005535804).

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 agm005535804
data_agm005535804
_cell_length_a     6.97905
_cell_length_b     13.58031
_cell_length_c     11.08133
_cell_angle_alpha  127.41226
_cell_angle_beta   52.22486
_cell_angle_gamma  119.71307
_cell_volume       646.49297
_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 0.03744 0.39881 0.11990 1.00000
  Bi2 Bi 0.00497 0.70953 0.30185 1.00000
  Bi3 Bi 0.89374 0.90145 0.09367 1.00000
  Bi4 Bi 0.93808 0.59305 0.90308 1.00000
  Bi5 Bi 0.23445 0.30025 0.67805 1.00000
  Bi6 Bi 0.33261 0.11055 0.89192 1.00000
  Pb1 Pb 0.70116 0.29422 0.68703 1.00000
  Pb2 Pb 0.48743 0.71068 0.30976 1.00000
  Pb3 Pb 0.88514 0.79060 0.70043 1.00000
  Pb4 Pb 0.72185 0.19288 0.29053 1.00000
  Pb5 Pb 0.80006 0.10155 0.89185 1.00000
  Pb6 Pb 0.20557 0.19453 0.30125 1.00000
  Pb7 Pb 0.38310 0.80124 0.71802 1.00000
  Pb8 Pb 0.39594 0.90674 0.10416 1.00000
  Pb9 Pb 0.30005 0.99990 0.51514 1.00000
  Pb10 Pb 0.46150 0.59281 0.90543 1.00000
  Pb11 Pb 0.55822 0.50420 0.50312 1.00000
  Pb12 Pb 0.81621 0.99007 0.48910 1.00000
  Pb13 Pb 0.58426 0.40384 0.10271 1.00000
  Pb14 Pb 0.07423 0.50310 0.49299 1.00000

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