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Rb2GeS9

Alexandria ALEX

Alex-ID: agm102000632 · 空间群: P1 (#1)

基础信息

化学式
Rb2GeS9
Alex-ID
agm102000632
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
368.98
ų
晶胞参数 a
4.4903
Å
晶胞参数 b
9.5941
Å
晶胞参数 c
9.4008
Å
α 角
114.05
°
β 角
93.27
°
γ 角
90.54
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2GeS9
Rb
2.00 · 16.7%
Ge
1.00 · 8.3%
S
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1355
eV/atom
形成能
-0.8034
eV/atom
校正后总能量
-53.3401
eV
原始总能量
-47.3689
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
5.8847
总磁矩
1.0805
μB

其他信息

原型 ID

AB2C9_209_spg65

分解产物

RbS7 RbS3 Rb2Ge2S5

计算时间

2025-05-21 11:09:18

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: agm102000632).

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 agm102000632
data_agm102000632
_cell_length_a     4.49026
_cell_length_b     9.59411
_cell_length_c     9.40084
_cell_angle_alpha  114.05386
_cell_angle_beta   93.27479
_cell_angle_gamma  90.54399
_cell_volume       368.97806
_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 0.95707 0.69979 0.33919 1.00000
  Rb2 Rb 0.96231 0.32753 0.68082 1.00000
  Ge1 Ge 0.91204 0.02237 0.01182 1.00000
  S1 S 0.28906 0.89251 0.11523 1.00000
  S2 S 0.41978 0.50101 0.03309 1.00000
  S3 S 0.48142 0.51788 0.52579 1.00000
  S4 S 0.40544 0.31912 0.08676 1.00000
  S5 S 0.26402 0.12827 0.88777 1.00000
  S6 S 0.39747 0.08254 0.31916 1.00000
  S7 S 0.54667 0.67595 0.74579 1.00000
  S8 S 0.45032 0.02231 0.50012 1.00000
  S9 S 0.91440 0.81072 0.75447 1.00000
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