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RbSe2S

Alexandria ALEX

Alex-ID: agm005648482 · 空间群: C2/c (#15)

基础信息

化学式
RbSe2S
Alex-ID
agm005648482
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
267.86
ų
晶胞参数 a
8.4903
Å
晶胞参数 b
7.5795
Å
晶胞参数 c
7.5795
Å
α 角
63.29
°
β 角
132.18
°
γ 角
132.18
°

组成

元素组成(原子分数)
组成信息
化学式
RbSe2S
Rb
2.00 · 25.0%
Se
4.00 · 50.0%
S
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1236
eV/atom
形成能
-0.5672
eV/atom
校正后总能量
-28.6902
eV
原始总能量
-27.3633
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1319
eV
费米能级态密度
1.4412
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_748_spg140

分解产物

RbSe4 Rb2Se5 Rb2S5

计算时间

2023-07-13 15:36:39.706452

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: agm005648482).

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 agm005648482
data_agm005648482
_cell_length_a     8.49031
_cell_length_b     7.57952
_cell_length_c     7.57952
_cell_angle_alpha  63.28758
_cell_angle_beta   132.17879
_cell_angle_gamma  132.17879
_cell_volume       267.85788
_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 0.25473 0.78970 0.71441 1.00000
  Rb2 Rb 0.75473 0.71441 0.78970 1.00000
  Se1 Se 0.09600 0.26934 0.57663 1.00000
  Se2 Se 0.59600 0.57663 0.26934 1.00000
  Se3 Se 0.41260 0.92611 0.23485 1.00000
  Se4 Se 0.91260 0.23485 0.92611 1.00000
  S1 S 0.25397 0.24999 0.25347 1.00000
  S2 S 0.75397 0.25347 0.24999 1.00000
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