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RbH2RuF8

Alexandria ALEX

Alex-ID: agm004909280 · 空间群: P-1 (#2)

基础信息

化学式
RbH2RuF8
Alex-ID
agm004909280
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
189.13
ų
晶胞参数 a
5.1368
Å
晶胞参数 b
5.0607
Å
晶胞参数 c
7.9600
Å
α 角
80.96
°
β 角
80.10
°
γ 角
68.88
°

组成

元素组成(原子分数)
组成信息
化学式
RbH2RuF8
Rb
1.00 · 8.3%
H
2.00 · 16.7%
Ru
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0342
eV/atom
形成能
-2.2406
eV/atom
校正后总能量
-54.9746
eV
原始总能量
-54.9746
eV

电子结构

间接带隙
1.2128
eV
直接带隙
1.2128
eV
费米能级态密度
-0.0061
总磁矩
3.0000
μB

其他信息

原型 ID

ABC2D8_645_spg2

分解产物

RbRuF6 HF

计算时间

2023-01-01 22:27:37.303056

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: agm004909280).

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 agm004909280
data_agm004909280
_cell_length_a     5.13684
_cell_length_b     5.06070
_cell_length_c     7.96001
_cell_angle_alpha  80.96296
_cell_angle_beta   80.09633
_cell_angle_gamma  68.88177
_cell_volume       189.13300
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.31443 0.29708 0.73868 1.00000
  H2 H 0.68557 0.70292 0.26132 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  F1 F 0.22149 0.76352 0.16960 1.00000
  F2 F 0.76033 0.77673 0.05594 1.00000
  F3 F 0.77930 0.23067 0.17424 1.00000
  F4 F 0.77851 0.23648 0.83040 1.00000
  F5 F 0.23967 0.22327 0.94406 1.00000
  F6 F 0.22070 0.76933 0.82576 1.00000
  F7 F 0.66645 0.69029 0.38518 1.00000
  F8 F 0.33355 0.30971 0.61482 1.00000
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