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Hg(PbO3)2

Alexandria ALEX

Alex-ID: agm097280010 · 空间群: P1 (#1)

基础信息

化学式
Hg(PbO3)2
Alex-ID
agm097280010
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
165.46
ų
晶胞参数 a
3.9093
Å
晶胞参数 b
4.2732
Å
晶胞参数 c
10.0297
Å
α 角
87.64
°
β 角
81.42
°
γ 角
91.36
°

组成

元素组成(原子分数)
组成信息
化学式
Hg(PbO3)2
Hg
1.00 · 11.1%
Pb
2.00 · 22.2%
O
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1270
eV/atom
形成能
-0.9404
eV/atom
校正后总能量
-45.9906
eV
原始总能量
-41.7769
eV

电子结构

间接带隙
0.2729
eV
直接带隙
0.3025
eV
费米能级态密度
0.3704
总磁矩
1.9822
μB

其他信息

原型 ID

AB2C6_1372_spg121

分解产物

PbO2 HgO5 HgO

计算时间

2025-04-08 14:20:55

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: agm097280010).

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 agm097280010
data_agm097280010
_cell_length_a     3.90926
_cell_length_b     4.27321
_cell_length_c     10.02974
_cell_angle_alpha  87.64439
_cell_angle_beta   81.42158
_cell_angle_gamma  91.35772
_cell_volume       165.45761
_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
  Hg1 Hg 0.57825 0.11089 0.14726 1.00000
  Pb1 Pb 0.19242 0.56085 0.91175 1.00000
  Pb2 Pb 0.84134 0.08038 0.66583 1.00000
  O1 O 0.64586 0.66266 0.00672 1.00000
  O2 O 0.46544 0.44818 0.42726 1.00000
  O3 O 0.09276 0.24706 0.11826 1.00000
  O4 O 0.91513 0.57191 0.73718 1.00000
  O5 O 0.47051 0.74083 0.42410 1.00000
  O6 O 0.29829 0.07724 0.81165 1.00000
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