导航

HEAS Data Platform · 材料科学计算数据库

In3Bi3Pb10

Alexandria ALEX

Alex-ID: agm005671190 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
In3Bi3Pb10
Alex-ID
agm005671190
元素数
3
位点数
16
空间群
P-62m (#189)
晶系
hexagonal
体积
513.37
ų
晶胞参数 a
6.3907
Å
晶胞参数 b
9.6311
Å
晶胞参数 c
9.6311
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
In3Bi3Pb10
In
3.00 · 18.8%
Bi
3.00 · 18.8%
Pb
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0753
eV/atom
形成能
0.0753
eV/atom
校正后总能量
-55.8297
eV
原始总能量
-55.8297
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0541
eV
费米能级态密度
10.0008
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

In Bi Pb

计算时间

2023-06-19 14:55:27.652182

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: agm005671190).

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 agm005671190
data_agm005671190
_cell_length_a     6.39070
_cell_length_b     9.63112
_cell_length_c     9.63112
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99977
_cell_angle_gamma  89.99970
_cell_volume       513.37268
_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
  In1 In 0.00000 0.00000 0.60055 1.00000
  In2 In 0.00000 0.60055 1.00000 1.00000
  In3 In 1.00000 0.39945 0.39945 1.00000
  Bi1 Bi 0.50000 1.00000 0.40292 1.00000
  Bi2 Bi 0.50000 0.40292 0.00000 1.00000
  Bi3 Bi 0.50000 0.59708 0.59708 1.00000
  Pb1 Pb 0.24546 0.66667 0.33333 1.00000
  Pb2 Pb 0.24546 0.33333 0.66667 1.00000
  Pb3 Pb 0.75454 0.33333 0.66667 1.00000
  Pb4 Pb 0.75454 0.66667 0.33333 1.00000
  Pb5 Pb 0.50000 1.00000 0.78615 1.00000
  Pb6 Pb 0.50000 0.78615 0.00000 1.00000
  Pb7 Pb 0.50000 0.21385 0.21385 1.00000
  Pb8 Pb 0.00000 0.00000 0.20854 1.00000
  Pb9 Pb 0.00000 0.20854 1.00000 1.00000
  Pb10 Pb 1.00000 0.79146 0.79146 1.00000
获取直接链接