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CsRbSe3

Alexandria ALEX

Alex-ID: agm005778533 · 空间群: Cm (#8)

基础信息

化学式
CsRbSe3
Alex-ID
agm005778533
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
388.27
ų
晶胞参数 a
7.8429
Å
晶胞参数 b
6.8295
Å
晶胞参数 c
9.9135
Å
α 角
87.03
°
β 角
66.69
°
γ 角
54.96
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbSe3
Cs
2.00 · 20.0%
Rb
2.00 · 20.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.7959
eV/atom
校正后总能量
-32.5507
eV
原始总能量
-32.5507
eV

电子结构

间接带隙
0.8456
eV
直接带隙
1.0404
eV
费米能级态密度
-0.0712
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_8907_spg1

分解产物

Cs2Se3 Rb2Se3

计算时间

2023-07-08 04:07:46.609298

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: agm005778533).

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 agm005778533
data_agm005778533
_cell_length_a     7.84291
_cell_length_b     6.82950
_cell_length_c     9.91350
_cell_angle_alpha  87.02504
_cell_angle_beta   66.68956
_cell_angle_gamma  54.96113
_cell_volume       388.27322
_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
  Cs1 Cs 0.09691 0.79786 0.00869 1.00000
  Cs2 Cs 0.59673 0.29775 0.50862 1.00000
  Rb1 Rb 0.80008 0.68194 0.72019 1.00000
  Rb2 Rb 0.29845 0.18176 0.22020 1.00000
  Se1 Se 0.72627 0.21671 0.83516 1.00000
  Se2 Se 0.22340 0.21512 0.83494 1.00000
  Se3 Se 0.12667 0.05997 0.68652 1.00000
  Se4 Se 0.72233 0.71592 0.33500 1.00000
  Se5 Se 0.22594 0.71577 0.33519 1.00000
  Se6 Se 0.62622 0.56020 0.18648 1.00000
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