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HgH7Pb2

Alexandria ALEX

Alex-ID: agm006208024 · 空间群: Cm (#8)

基础信息

化学式
HgH7Pb2
Alex-ID
agm006208024
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
154.80
ų
晶胞参数 a
6.6957
Å
晶胞参数 b
6.6937
Å
晶胞参数 c
6.0358
Å
α 角
130.32
°
β 角
49.35
°
γ 角
120.41
°

组成

元素组成(原子分数)
组成信息
化学式
HgH7Pb2
Pb
2.00 · 20.0%
H
7.00 · 70.0%
Hg
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.4087
eV/atom
形成能
0.3549
eV/atom
校正后总能量
-26.9071
eV
原始总能量
-26.9071
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
0.3735
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_868_spg8

分解产物

H6Pb HgH4 Pb

计算时间

2024-01-01 03:13:12

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: agm006208024).

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 agm006208024
data_agm006208024
_cell_length_a     6.69572
_cell_length_b     6.69372
_cell_length_c     6.03575
_cell_angle_alpha  130.31955
_cell_angle_beta   49.34993
_cell_angle_gamma  120.41288
_cell_volume       154.79962
_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 0.25514 0.07202 0.08763 1.00000
  Pb2 Pb 0.61693 0.71068 0.00759 1.00000
  H1 H 0.39173 0.93272 0.16990 1.00000
  H2 H 0.76034 0.57691 0.53074 1.00000
  H3 H 0.25581 0.43061 0.98342 1.00000
  H4 H 0.89386 0.07503 0.99222 1.00000
  H5 H 0.45176 0.88343 0.61269 1.00000
  H6 H 0.65033 0.31488 0.02716 1.00000
  H7 H 0.01620 0.67338 0.01673 1.00000
  Hg1 Hg 0.94029 0.38773 0.04009 1.00000
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