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HgBi5Pb6

Alexandria ALEX

Alex-ID: agm006116691 · 空间群: C2/m (#12)

基础信息

化学式
HgBi5Pb6
Alex-ID
agm006116691
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
414.35
ų
晶胞参数 a
8.1680
Å
晶胞参数 b
8.0781
Å
晶胞参数 c
8.0782
Å
α 角
123.54
°
β 角
99.83
°
γ 角
99.83
°

组成

元素组成(原子分数)
组成信息
化学式
HgBi5Pb6
Pb
6.00 · 50.0%
Hg
1.00 · 8.3%
Bi
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0952
eV/atom
形成能
0.0952
eV/atom
校正后总能量
-40.8731
eV
原始总能量
-40.8731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2101
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Hg Bi Pb

计算时间

2023-08-27 19:13:30.523880

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: agm006116691).

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 agm006116691
data_agm006116691
_cell_length_a     8.16800
_cell_length_b     8.07813
_cell_length_c     8.07818
_cell_angle_alpha  123.53888
_cell_angle_beta   99.82683
_cell_angle_gamma  99.82731
_cell_volume       414.34610
_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
  Pb1 Pb 0.24994 0.08260 0.42095 1.00000
  Pb2 Pb 0.75006 0.57905 0.91740 1.00000
  Pb3 Pb 0.74234 0.25039 0.25039 1.00000
  Pb4 Pb 0.25766 0.74961 0.74961 1.00000
  Pb5 Pb 0.24994 0.42095 0.08260 1.00000
  Pb6 Pb 0.75006 0.91740 0.57905 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.16948 0.83052 1.00000
  Bi2 Bi 0.00000 0.33690 0.66311 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 1.00000 0.66310 0.33689 1.00000
  Bi5 Bi 0.50000 0.83052 0.16948 1.00000
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