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Rb2SiF9

Alexandria ALEX

Alex-ID: agm101486201 · 空间群: P1 (#1)

基础信息

化学式
Rb2SiF9
Alex-ID
agm101486201
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
232.02
ų
晶胞参数 a
5.0165
Å
晶胞参数 b
7.9063
Å
晶胞参数 c
6.1003
Å
α 角
106.42
°
β 角
90.54
°
γ 角
88.64
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2SiF9
Rb
2.00 · 16.7%
Si
1.00 · 8.3%
F
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-2.6451
eV/atom
校正后总能量
-51.8840
eV
原始总能量
-51.8840
eV

电子结构

间接带隙
1.4847
eV
直接带隙
1.4957
eV
费米能级态密度
-0.0001
总磁矩
1.0399
μB

其他信息

原型 ID

AB2C9_645_spg1

分解产物

RbF8 Rb2SiF6 SiF4

计算时间

2025-05-23 12:32:05

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: agm101486201).

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 agm101486201
data_agm101486201
_cell_length_a     5.01651
_cell_length_b     7.90629
_cell_length_c     6.10032
_cell_angle_alpha  106.41888
_cell_angle_beta   90.53549
_cell_angle_gamma  88.64138
_cell_volume       232.01844
_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 0.03412 0.28567 0.78486 1.00000
  Rb2 Rb 0.50158 0.75508 0.28957 1.00000
  Si1 Si 0.00582 0.79283 0.79954 1.00000
  F1 F 0.15288 0.96467 0.96698 1.00000
  F2 F 0.53036 0.41349 0.98264 1.00000
  F3 F 0.16285 0.61877 0.63648 1.00000
  F4 F 0.67970 0.79477 0.79404 1.00000
  F5 F 0.00855 0.69629 0.01534 1.00000
  F6 F 0.01290 0.88820 0.58243 1.00000
  F7 F 0.76956 0.40548 0.23670 1.00000
  F8 F 0.51359 0.12835 0.52488 1.00000
  F9 F 0.62809 0.25641 0.38655 1.00000
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