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Rb2OF6

Alexandria ALEX

Alex-ID: agm005776494 · 空间群: P4_2/mnm (#136)

基础信息

化学式
Rb2OF6
Alex-ID
agm005776494
元素数
3
位点数
18
空间群
P4_2/mnm (#136)
晶系
tetragonal
体积
308.77
ų
晶胞参数 a
6.0679
Å
晶胞参数 b
6.0722
Å
晶胞参数 c
8.3801
Å
α 角
90.00
°
β 角
90.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2OF6
Rb
4.00 · 22.2%
O
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.2275
eV/atom
形成能
-1.4906
eV/atom
校正后总能量
-57.6649
eV
原始总能量
-56.2603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
21.0198
总磁矩
4.1512
μB

其他信息

原型 ID

AB2C6_807_spg14

分解产物

Rb(OF)2 RbF3 OF

计算时间

2023-07-09 03:21:26.957294

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: agm005776494).

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 agm005776494
data_agm005776494
_cell_length_a     6.06787
_cell_length_b     6.07222
_cell_length_c     8.38007
_cell_angle_alpha  90.00000
_cell_angle_beta   90.09325
_cell_angle_gamma  90.00000
_cell_volume       308.76723
_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 0.99987 0.50043 0.74994 1.00000
  Rb2 Rb 0.50013 0.00043 0.75006 1.00000
  Rb3 Rb 0.49987 0.99957 0.24994 1.00000
  Rb4 Rb 0.00013 0.49957 0.25006 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  F1 F 0.00024 0.99940 0.29240 1.00000
  F2 F 0.79733 0.79723 0.49995 1.00000
  F3 F 0.78547 0.78527 0.00039 1.00000
  F4 F 0.71453 0.28527 0.49961 1.00000
  F5 F 0.70267 0.29723 0.00005 1.00000
  F6 F 0.49976 0.49940 0.20760 1.00000
  F7 F 0.99976 0.00060 0.70760 1.00000
  F8 F 0.20267 0.20277 0.50005 1.00000
  F9 F 0.21453 0.21473 0.99961 1.00000
  F10 F 0.28547 0.71473 0.50039 1.00000
  F11 F 0.29733 0.70277 0.99995 1.00000
  F12 F 0.50024 0.50060 0.79240 1.00000
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