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Rb2Se5S4

Alexandria ALEX

Alex-ID: agm005665151 · 空间群: P1 (#1)

基础信息

化学式
Rb2Se5S4
Alex-ID
agm005665151
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
370.96
ų
晶胞参数 a
13.8209
Å
晶胞参数 b
6.3720
Å
晶胞参数 c
12.3750
Å
α 角
72.71
°
β 角
147.63
°
γ 角
82.50
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2Se5S4
Rb
2.00 · 18.2%
Se
5.00 · 45.5%
S
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-0.5980
eV/atom
校正后总能量
-42.4755
eV
原始总能量
-39.8216
eV

电子结构

间接带隙
1.1653
eV
直接带隙
1.3198
eV
费米能级态密度
-0.0073
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_1069_spg1

分解产物

RbSe4 Rb2S5 Se

计算时间

2023-06-23 00:00:45.354449

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: agm005665151).

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 agm005665151
data_agm005665151
_cell_length_a     13.82086
_cell_length_b     6.37202
_cell_length_c     12.37503
_cell_angle_alpha  72.70906
_cell_angle_beta   147.62532
_cell_angle_gamma  82.50456
_cell_volume       370.96023
_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 0.49817 0.08265 0.21861 1.00000
  Rb2 Rb 0.78288 0.29041 0.04804 1.00000
  Se1 Se 0.04736 0.08250 0.89364 1.00000
  Se2 Se 0.02515 0.48386 0.03913 1.00000
  Se3 Se 0.69320 0.71011 0.17581 1.00000
  Se4 Se 0.74904 0.04361 0.73841 1.00000
  Se5 Se 0.43818 0.14840 0.57464 1.00000
  S1 S 0.29896 0.45259 0.72170 1.00000
  S2 S 0.83295 0.22130 0.39959 1.00000
  S3 S 0.16303 0.89294 0.86319 1.00000
  S4 S 0.97109 0.59163 0.32725 1.00000
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