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Rb2HgF5

Alexandria ALEX

Alex-ID: agm003469372 · 空间群: I4mm (#107)

基础信息

化学式
Rb2HgF5
Alex-ID
agm003469372
元素数
3
位点数
8
空间群
I4mm (#107)
晶系
tetragonal
体积
176.33
ų
晶胞参数 a
6.5621
Å
晶胞参数 b
6.5621
Å
晶胞参数 c
6.1893
Å
α 角
122.02
°
β 角
122.03
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2HgF5
Rb
2.00 · 25.0%
Hg
1.00 · 12.5%
F
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.0855
eV/atom
形成能
-2.1973
eV/atom
校正后总能量
-26.9768
eV
原始总能量
-26.9768
eV

电子结构

间接带隙
0.2257
eV
直接带隙
0.2704
eV
费米能级态密度
1.2535
总磁矩
1.0581
μB

其他信息

原型 ID

AB2C5_469_spg107

分解产物

Rb2HgF5

计算时间

2022-03-23 16:31:04.204889

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: agm003469372).

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 agm003469372
data_agm003469372
_cell_length_a     6.56211
_cell_length_b     6.56208
_cell_length_c     6.18925
_cell_angle_alpha  122.01952
_cell_angle_beta   122.02663
_cell_angle_gamma  89.99265
_cell_volume       176.32777
_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 0.24661 0.74667 0.49333 1.00000
  Rb2 Rb 0.74669 0.24671 0.49333 1.00000
  Hg1 Hg 0.99227 0.99228 0.98453 1.00000
  F1 F 0.79011 0.24620 0.03623 1.00000
  F2 F 0.24619 0.24622 0.03633 1.00000
  F3 F 0.79023 0.79026 0.03648 1.00000
  F4 F 0.24625 0.79018 0.03635 1.00000
  F5 F 0.71865 0.71850 0.43742 1.00000
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