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Rb3SeS4

Alexandria ALEX

Alex-ID: agm006091237 · 空间群: C2/m (#12)

基础信息

化学式
Rb3SeS4
Alex-ID
agm006091237
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
278.66
ų
晶胞参数 a
4.7091
Å
晶胞参数 b
5.1397
Å
晶胞参数 c
11.8465
Å
α 角
82.74
°
β 角
101.46
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3SeS4
S
4.00 · 50.0%
Se
1.00 · 12.5%
Rb
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0674
eV/atom
形成能
-1.0160
eV/atom
校正后总能量
-31.0309
eV
原始总能量
-28.3770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.1537
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_209_spg12

分解产物

Rb2Se3 Rb2S3 Rb2S5

计算时间

2023-10-06 20:29:11.589404

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: agm006091237).

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 agm006091237
data_agm006091237
_cell_length_a     4.70909
_cell_length_b     5.13969
_cell_length_c     11.84654
_cell_angle_alpha  82.74056
_cell_angle_beta   101.46403
_cell_angle_gamma  90.00000
_cell_volume       278.65938
_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
  S1 S 0.40505 0.28253 0.81010 1.00000
  S2 S 0.59490 0.71542 0.18980 1.00000
  S3 S 0.67490 0.84928 0.34981 1.00000
  S4 S 0.32436 0.15514 0.64872 1.00000
  Se1 Se 0.50004 0.99689 0.00009 1.00000
  Rb1 Rb 0.00019 0.49608 0.00037 1.00000
  Rb2 Rb 0.17816 0.34241 0.35631 1.00000
  Rb3 Rb 0.82240 0.66225 0.64480 1.00000
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