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In8Hg5Pb

Alexandria ALEX

Alex-ID: agm006089438 · 空间群: I-4 (#82)

基础信息

化学式
In8Hg5Pb
Alex-ID
agm006089438
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
390.38
ų
晶胞参数 a
7.9751
Å
晶胞参数 b
7.9751
Å
晶胞参数 c
7.9750
Å
α 角
109.01
°
β 角
109.01
°
γ 角
110.40
°

组成

元素组成(原子分数)
组成信息
化学式
In8Hg5Pb
In
8.00 · 57.1%
Hg
5.00 · 35.7%
Pb
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
0.0688
eV/atom
校正后总能量
-26.7063
eV
原始总能量
-26.7063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.7028
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

In Hg Pb

计算时间

2023-08-11 04:41:40.932887

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: agm006089438).

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 agm006089438
data_agm006089438
_cell_length_a     7.97507
_cell_length_b     7.97507
_cell_length_c     7.97498
_cell_angle_alpha  109.01031
_cell_angle_beta   109.00864
_cell_angle_gamma  110.39919
_cell_volume       390.38110
_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 0.95336 0.71404 0.07727 1.00000
  In2 In 0.28596 0.36322 0.23931 1.00000
  In3 In 0.63400 0.87871 0.40846 1.00000
  In4 In 0.12128 0.52974 0.75529 1.00000
  In5 In 0.77445 0.36600 0.24471 1.00000
  In6 In 0.12391 0.04665 0.76069 1.00000
  In7 In 0.63677 0.87610 0.92273 1.00000
  In8 In 0.47025 0.22554 0.59154 1.00000
  Hg1 Hg 0.86690 0.25026 0.87957 1.00000
  Hg2 Hg 0.74974 0.62932 0.61664 1.00000
  Hg3 Hg 0.37069 0.98733 0.12043 1.00000
  Hg4 Hg 0.49999 0.49999 0.00000 1.00000
  Hg5 Hg 0.01268 0.13310 0.38336 1.00000
  Pb1 Pb 0.25000 0.75001 0.50000 1.00000
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