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RbH2F4

Alexandria ALEX

Alex-ID: agm003449735 · 空间群: C2 (#5)

基础信息

化学式
RbH2F4
Alex-ID
agm003449735
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
215.11
ų
晶胞参数 a
5.2092
Å
晶胞参数 b
5.2107
Å
晶胞参数 c
9.4837
Å
α 角
106.38
°
β 角
90.48
°
γ 角
117.97
°

组成

元素组成(原子分数)
组成信息
化学式
RbH2F4
Rb
2.00 · 14.3%
H
4.00 · 28.6%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-2.0307
eV/atom
校正后总能量
-54.6888
eV
原始总能量
-54.6888
eV

电子结构

间接带隙
1.4902
eV
直接带隙
1.5372
eV
费米能级态密度
-0.0003
总磁矩
2.1624
μB

其他信息

原型 ID

AB2C4_1391_spg5

分解产物

RbF5 Rb2H5F7 RbF8

计算时间

2022-02-28 20:31:18.408332

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: agm003449735).

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 agm003449735
data_agm003449735
_cell_length_a     5.20918
_cell_length_b     5.21074
_cell_length_c     9.48374
_cell_angle_alpha  106.38067
_cell_angle_beta   90.48069
_cell_angle_gamma  117.96528
_cell_volume       215.11045
_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 0.12388 0.62642 0.50033 1.00000
  Rb2 Rb 0.93363 0.93363 0.00017 1.00000
  H1 H 0.69744 0.21527 0.80494 1.00000
  H2 H 0.40961 0.89141 0.19516 1.00000
  H3 H 0.65458 0.59878 0.27551 1.00000
  H4 H 0.32737 0.38241 0.72381 1.00000
  F1 F 0.52436 0.12670 0.34178 1.00000
  F2 F 0.34591 0.73937 0.09389 1.00000
  F3 F 0.78791 0.18520 0.65863 1.00000
  F4 F 0.08950 0.09992 0.73032 1.00000
  F5 F 0.36551 0.35646 0.27125 1.00000
  F6 F 0.64553 0.25189 0.90610 1.00000
  F7 F 0.48752 0.57373 0.71257 1.00000
  F8 F 0.85724 0.76882 0.28555 1.00000
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