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Rb4S8F

Alexandria ALEX

Alex-ID: agm097323933 · 空间群: Cm (#8)

基础信息

化学式
Rb4S8F
Alex-ID
agm097323933
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
476.09
ų
晶胞参数 a
11.4616
Å
晶胞参数 b
11.4616
Å
晶胞参数 c
4.7845
Å
α 角
89.54
°
β 角
90.46
°
γ 角
49.25
°

组成

元素组成(原子分数)
组成信息
化学式
Rb4S8F
Rb
4.00 · 30.8%
S
8.00 · 61.5%
F
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1193
eV/atom
形成能
-1.2191
eV/atom
校正后总能量
-54.1584
eV
原始总能量
-48.8508
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
4.4221
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1369_spg8

分解产物

RbS3 Rb2S5 RbF

计算时间

2025-06-15 11:42:33

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: agm097323933).

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 agm097323933
data_agm097323933
_cell_length_a     11.46159
_cell_length_b     11.46159
_cell_length_c     4.78455
_cell_angle_alpha  89.53540
_cell_angle_beta   90.46460
_cell_angle_gamma  49.25284
_cell_volume       476.08772
_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 0.91651 0.08349 0.55194 1.00000
  Rb2 Rb 0.06262 0.45290 0.15582 1.00000
  Rb3 Rb 0.32151 0.67849 0.13602 1.00000
  Rb4 Rb 0.54710 0.93738 0.15582 1.00000
  S1 S 0.80091 0.67972 0.65417 1.00000
  S2 S 0.74099 0.47436 0.29346 1.00000
  S3 S 0.39688 0.31745 0.63734 1.00000
  S4 S 0.45324 0.78629 0.64275 1.00000
  S5 S 0.52564 0.25901 0.29346 1.00000
  S6 S 0.68255 0.60312 0.63734 1.00000
  S7 S 0.21371 0.54676 0.64275 1.00000
  S8 S 0.32028 0.19909 0.65417 1.00000
  F1 F 0.04243 0.95757 0.06001 1.00000
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