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RbAg6F8

Alexandria ALEX

Alex-ID: agm072124875 · 空间群: R-3 (#148)

基础信息

化学式
RbAg6F8
Alex-ID
agm072124875
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
258.50
ų
晶胞参数 a
6.4667
Å
晶胞参数 b
6.4667
Å
晶胞参数 c
6.4667
Å
α 角
99.28
°
β 角
99.28
°
γ 角
99.28
°

组成

元素组成(原子分数)
组成信息
化学式
RbAg6F8
Rb
1.00 · 6.7%
Ag
6.00 · 40.0%
F
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0350
eV/atom
形成能
-1.4745
eV/atom
校正后总能量
-51.5570
eV
原始总能量
-51.5570
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.9446
总磁矩
0.0022
μB

其他信息

原型 ID

AB6C8_3_spg148

分解产物

AgF RbAgF3

计算时间

2024-10-06 02:44:27.136122

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: agm072124875).

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 agm072124875
data_agm072124875
_cell_length_a     6.46674
_cell_length_b     6.46674
_cell_length_c     6.46674
_cell_angle_alpha  99.27520
_cell_angle_beta   99.27520
_cell_angle_gamma  99.27520
_cell_volume       258.49711
_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 0.00000 1.00000
  Ag1 Ag 0.53705 0.30132 0.07641 1.00000
  Ag2 Ag 0.07641 0.53705 0.30132 1.00000
  Ag3 Ag 0.30132 0.07641 0.53705 1.00000
  Ag4 Ag 0.46295 0.69868 0.92359 1.00000
  Ag5 Ag 0.92359 0.46295 0.69868 1.00000
  Ag6 Ag 0.69868 0.92359 0.46295 1.00000
  F1 F 0.31403 0.31403 0.31403 1.00000
  F2 F 0.68597 0.68597 0.68597 1.00000
  F3 F 0.21315 0.32312 0.81383 1.00000
  F4 F 0.81383 0.21315 0.32312 1.00000
  F5 F 0.32312 0.81383 0.21315 1.00000
  F6 F 0.78685 0.67688 0.18617 1.00000
  F7 F 0.18617 0.78685 0.67688 1.00000
  F8 F 0.67688 0.18617 0.78685 1.00000
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