Li4HgPb8

Alexandria ALEX

Alex-ID: agm097301611 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

Li4HgPb8

Alex-ID

agm097301611

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

346.57

Å³

晶胞参数 a

4.6683

晶胞参数 b

9.2012

晶胞参数 c

9.4086

α 角

59.04

β 角

89.99

γ 角

89.97

组成

元素组成（原子分数）

组成信息

化学式

Li4HgPb8

4.00 · 30.8%

1.00 · 7.7%

8.00 · 61.5%

能量与稳定性

凸包上方能量

0.0824

eV/atom

形成能

-0.0900

eV/atom

校正后总能量

-38.8528

原始总能量

-38.8528

电子结构

间接带隙

0.0000

直接带隙

0.0556

费米能级态密度

4.7515

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_1160_spg6

分解产物

Li4Hg3Pb Pb LiPb

计算时间

2025-06-16 11:13:10

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: agm097301611).

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 agm097301611
data_agm097301611
_cell_length_a     4.66829
_cell_length_b     9.20116
_cell_length_c     9.40865
_cell_angle_alpha  59.04434
_cell_angle_beta   89.98526
_cell_angle_gamma  89.96760
_cell_volume       346.57334
_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
  Li1 Li 0.19310 0.92618 0.10197 1.00000
  Li2 Li 0.19212 0.46735 0.01256 1.00000
  Li3 Li 0.19173 0.57262 0.39529 1.00000
  Li4 Li 0.69227 0.00806 0.56116 1.00000
  Hg1 Hg 0.69294 0.01721 0.91224 1.00000
  Pb1 Pb 0.69210 0.16940 0.15922 1.00000
  Pb2 Pb 0.69215 0.61271 0.12248 1.00000
  Pb3 Pb 0.69255 0.60972 0.74225 1.00000
  Pb4 Pb 0.69205 0.35619 0.55218 1.00000
  Pb5 Pb 0.19213 0.86604 0.44157 1.00000
  Pb6 Pb 0.19212 0.24846 0.37202 1.00000
  Pb7 Pb 0.19222 0.29916 0.81674 1.00000
  Pb8 Pb 0.19253 0.84690 0.81032 1.00000

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