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Rb8GaS4

Alexandria ALEX

Alex-ID: agm097939147 · 空间群: Cm (#8)

基础信息

化学式
Rb8GaS4
Alex-ID
agm097939147
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
509.79
ų
晶胞参数 a
4.9902
Å
晶胞参数 b
9.5347
Å
晶胞参数 c
12.3834
Å
α 角
62.67
°
β 角
78.38
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb8GaS4
Rb
8.00 · 61.5%
Ga
1.00 · 7.7%
S
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1334
eV/atom
形成能
-1.0021
eV/atom
校正后总能量
-40.3070
eV
原始总能量
-37.6532
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1017
eV
费米能级态密度
3.5104
总磁矩
0.4803
μB

其他信息

原型 ID

AB4C8_1386_spg8

分解产物

Rb2S RbGa3 Rb3GaS3

计算时间

2025-06-19 09:57:50

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: agm097939147).

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 agm097939147
data_agm097939147
_cell_length_a     4.99024
_cell_length_b     9.53466
_cell_length_c     12.38338
_cell_angle_alpha  62.66534
_cell_angle_beta   78.37852
_cell_angle_gamma  89.99299
_cell_volume       509.78612
_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 0.58048 0.92719 0.37731 1.00000
  Rb2 Rb 0.80454 0.88139 0.92905 1.00000
  Rb3 Rb 0.96524 0.49907 0.60735 1.00000
  Rb4 Rb 0.45296 0.13376 0.63226 1.00000
  Rb5 Rb 0.15087 0.73439 0.23619 1.00000
  Rb6 Rb 0.10713 0.32618 0.32631 1.00000
  Rb7 Rb 0.74648 0.39997 0.04572 1.00000
  Rb8 Rb 0.39700 0.69318 0.74302 1.00000
  Ga1 Ga 0.30389 0.19780 0.93208 1.00000
  S1 S 0.19788 0.11784 0.14321 1.00000
  S2 S 0.25971 0.64062 0.01916 1.00000
  S3 S 0.55468 0.51460 0.42903 1.00000
  S4 S 0.97915 0.93402 0.57931 1.00000
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