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Rb3Hg2F

Alexandria ALEX

Alex-ID: agm005666345 · 空间群: Cmcm (#63)

基础信息

化学式
Rb3Hg2F
Alex-ID
agm005666345
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
498.20
ų
晶胞参数 a
8.0122
Å
晶胞参数 b
8.0122
Å
晶胞参数 c
7.8581
Å
α 角
89.86
°
β 角
89.86
°
γ 角
80.97
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Hg2F
Rb
6.00 · 50.0%
Hg
4.00 · 33.3%
F
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-1.0423
eV/atom
校正后总能量
-22.5982
eV
原始总能量
-22.5982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
3.3027
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1097_spg63

分解产物

RbHg RbF

计算时间

2023-08-17 21:00:58.739703

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: agm005666345).

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 agm005666345
data_agm005666345
_cell_length_a     8.01222
_cell_length_b     8.01222
_cell_length_c     7.85812
_cell_angle_alpha  89.86417
_cell_angle_beta   89.86416
_cell_angle_gamma  80.96745
_cell_volume       498.19914
_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 0.33304 0.66696 0.25000 1.00000
  Rb2 Rb 0.66696 0.33304 0.75000 1.00000
  Rb3 Rb 0.85074 0.84568 0.99886 1.00000
  Rb4 Rb 0.15432 0.14926 0.50114 1.00000
  Rb5 Rb 0.84568 0.85074 0.49886 1.00000
  Rb6 Rb 0.14926 0.15432 0.00114 1.00000
  Hg1 Hg 0.20370 0.55260 0.74647 1.00000
  Hg2 Hg 0.55260 0.20370 0.24647 1.00000
  Hg3 Hg 0.44740 0.79630 0.75353 1.00000
  Hg4 Hg 0.79630 0.44740 0.25353 1.00000
  F1 F 0.93198 0.06802 0.75000 1.00000
  F2 F 0.06802 0.93198 0.25000 1.00000
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