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Rb5In2S5

Alexandria ALEX

Alex-ID: agm003374142 · 空间群: C2/m (#12)

基础信息

化学式
Rb5In2S5
Alex-ID
agm003374142
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
397.34
ų
晶胞参数 a
4.5763
Å
晶胞参数 b
7.8436
Å
晶胞参数 c
11.8852
Å
α 角
102.58
°
β 角
90.00
°
γ 角
106.96
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5In2S5
Rb
5.00 · 41.7%
In
2.00 · 16.7%
S
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1124
eV/atom
形成能
-1.1833
eV/atom
校正后总能量
-45.2142
eV
原始总能量
-41.8969
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
1.9920
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_23_spg12

分解产物

Rb3InS3 In

计算时间

2022-02-08 21:57:49.693050

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: agm003374142).

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 agm003374142
data_agm003374142
_cell_length_a     4.57627
_cell_length_b     7.84356
_cell_length_c     11.88521
_cell_angle_alpha  102.57970
_cell_angle_beta   90.00000
_cell_angle_gamma  106.96104
_cell_volume       397.33506
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.65245 0.30489 0.07643 1.00000
  Rb3 Rb 0.76924 0.53849 0.37027 1.00000
  Rb4 Rb 0.23076 0.46151 0.62973 1.00000
  Rb5 Rb 0.34755 0.69511 0.92357 1.00000
  In1 In 0.03595 0.07190 0.79468 1.00000
  In2 In 0.96405 0.92810 0.20532 1.00000
  S1 S 0.10817 0.21633 0.35880 1.00000
  S2 S 0.62807 0.25614 0.78895 1.00000
  S3 S 0.37193 0.74386 0.21105 1.00000
  S4 S 0.89183 0.78367 0.64120 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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