导航

HEAS Data Platform · 材料科学计算数据库

RbS11

Alexandria ALEX

Alex-ID: agm037348992 · 空间群: P1 (#1)

基础信息

化学式
RbS11
Alex-ID
agm037348992
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
404.49
ų
晶胞参数 a
6.6429
Å
晶胞参数 b
8.3313
Å
晶胞参数 c
9.7287
Å
α 角
121.79
°
β 角
67.17
°
γ 角
115.25
°

组成

元素组成(原子分数)
组成信息
化学式
RbS11
Rb
1.00 · 8.3%
S
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0709
eV/atom
形成能
-0.6287
eV/atom
校正后总能量
-53.9145
eV
原始总能量
-46.6164
eV

电子结构

间接带隙
0.3473
eV
直接带隙
0.5133
eV
费米能级态密度
0.0325
总磁矩
0.9951
μB

其他信息

原型 ID

AB11_7_spg119

分解产物

RbS11

计算时间

2024-09-13 13:07:41.384347

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: agm037348992).

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 agm037348992
data_agm037348992
_cell_length_a     6.64288
_cell_length_b     8.33135
_cell_length_c     9.72865
_cell_angle_alpha  121.78758
_cell_angle_beta   67.17022
_cell_angle_gamma  115.25142
_cell_volume       404.48831
_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 0.88100 0.03434 0.99285 1.00000
  S1 S 0.25356 0.52086 0.04467 1.00000
  S2 S 0.17103 0.84721 0.56849 1.00000
  S3 S 0.90387 0.69582 0.16700 1.00000
  S4 S 0.46353 0.27857 0.09388 1.00000
  S5 S 0.69573 0.04431 0.41949 1.00000
  S6 S 0.61305 0.57726 0.70721 1.00000
  S7 S 0.69883 0.52933 0.27780 1.00000
  S8 S 0.32917 0.62323 0.86703 1.00000
  S9 S 0.53000 0.37908 0.93142 1.00000
  S10 S 0.47698 0.86700 0.55665 1.00000
  S11 S 0.48325 0.10299 0.37352 1.00000
获取直接链接