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Rb8H3F4

Alexandria ALEX

Alex-ID: agm005698943 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb8H3F4
Alex-ID
agm005698943
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
416.17
ų
晶胞参数 a
8.3640
Å
晶胞参数 b
8.3703
Å
晶胞参数 c
8.3703
Å
α 角
90.05
°
β 角
119.84
°
γ 角
119.84
°

组成

元素组成（原子分数）
组成信息
化学式
Rb8H3F4
Rb
8.00 · 53.3%
H
3.00 · 20.0%
F
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-1.5879
eV/atom
校正后总能量
-46.9603
eV
原始总能量
-46.9603
eV

电子结构

间接带隙
0.3195
eV
直接带隙
0.6297
eV
费米能级态密度
0.3351
总磁矩
1.0170
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Rb5HF4 RbH Rb

计算时间

2023-06-29 18:08:02.819848

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: agm005698943).

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 agm005698943
data_agm005698943
_cell_length_a     8.36400
_cell_length_b     8.37032
_cell_length_c     8.37032
_cell_angle_alpha  90.05304
_cell_angle_beta   119.84029
_cell_angle_gamma  119.84029
_cell_volume       416.16863
_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 0.47972 0.23487 0.23487 1.00000
  Rb2 Rb 1.00000 0.75780 0.24220 1.00000
  Rb3 Rb 0.99290 0.24056 0.24056 1.00000
  Rb4 Rb 0.50000 0.75258 0.24742 1.00000
  Rb5 Rb 0.50000 0.24742 0.75258 1.00000
  Rb6 Rb 0.00710 0.75944 0.75944 1.00000
  Rb7 Rb 0.00000 0.24220 0.75780 1.00000
  Rb8 Rb 0.52028 0.76513 0.76513 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  F1 F 0.50000 0.00000 0.00000 1.00000
  F2 F 0.00000 0.50000 0.00000 1.00000
  F3 F 0.00000 0.00000 0.00000 1.00000
  F4 F 0.00000 0.00000 0.50000 1.00000
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