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RbHg2Pb3

Alexandria ALEX

Alex-ID: agm017173891 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
RbHg2Pb3
Alex-ID
agm017173891
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
423.09
ų
晶胞参数 a
8.3212
Å
晶胞参数 b
8.3212
Å
晶胞参数 c
6.1298
Å
α 角
90.00
°
β 角
90.00
°
γ 角
94.56
°

组成

元素组成（原子分数）
组成信息
化学式
RbHg2Pb3
Rb
2.00 · 16.7%
Hg
4.00 · 33.3%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0718
eV/atom
形成能
-0.0424
eV/atom
校正后总能量
-26.1371
eV
原始总能量
-26.1371
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0494
eV
费米能级态密度
5.5262
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_771_spg63

分解产物

RbHg2 Pb

计算时间

2025-04-14 06:26:08

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: agm017173891).

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 agm017173891
data_agm017173891
_cell_length_a     8.32117
_cell_length_b     8.32117
_cell_length_c     6.12981
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  94.56471
_cell_volume       423.09312
_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
  Rb1 Rb 0.33155 0.33155 0.75000 1.00000
  Rb2 Rb 0.66845 0.66845 0.25000 1.00000
  Hg1 Hg 0.24956 0.75044 0.00000 1.00000
  Hg2 Hg 0.24956 0.75044 0.50000 1.00000
  Hg3 Hg 0.75044 0.24956 0.50000 1.00000
  Hg4 Hg 0.75044 0.24956 0.00000 1.00000
  Pb1 Pb 0.07248 0.44627 0.25000 1.00000
  Pb2 Pb 0.44627 0.07248 0.25000 1.00000
  Pb3 Pb 0.92752 0.55373 0.75000 1.00000
  Pb4 Pb 0.05060 0.05060 0.25000 1.00000
  Pb5 Pb 0.94940 0.94940 0.75000 1.00000
  Pb6 Pb 0.55373 0.92752 0.75000 1.00000
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