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Rb7H3S2

Alexandria ALEX

Alex-ID: agm101910239 · 空间群: P1 (#1)

基础信息

化学式
Rb7H3S2
Alex-ID
agm101910239
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
405.39
ų
晶胞参数 a
7.9302
Å
晶胞参数 b
7.8558
Å
晶胞参数 c
8.8283
Å
α 角
64.04
°
β 角
63.40
°
γ 角
58.87
°

组成

元素组成(原子分数)
组成信息
化学式
Rb7H3S2
Rb
7.00 · 58.3%
H
3.00 · 25.0%
S
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-0.6675
eV/atom
校正后总能量
-32.7568
eV
原始总能量
-31.4298
eV

电子结构

间接带隙
2.6410
eV
直接带隙
2.6955
eV
费米能级态密度
0.0000
总磁矩
0.0010
μB

其他信息

原型 ID

A2B3C7_68_spg146

分解产物

RbH Rb2S

计算时间

2025-05-16 11:46:48

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: agm101910239).

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 agm101910239
data_agm101910239
_cell_length_a     7.93016
_cell_length_b     7.85580
_cell_length_c     8.82830
_cell_angle_alpha  64.03770
_cell_angle_beta   63.40004
_cell_angle_gamma  58.87438
_cell_volume       405.39043
_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 0.37518 0.64484 0.49006 1.00000
  Rb2 Rb 0.02064 0.59465 0.21533 1.00000
  Rb3 Rb 0.09566 0.10916 0.20487 1.00000
  Rb4 Rb 0.58016 0.17743 0.20900 1.00000
  Rb5 Rb 0.00178 0.38508 0.77378 1.00000
  Rb6 Rb 0.42854 0.79307 0.81980 1.00000
  Rb7 Rb 0.81534 0.97216 0.79106 1.00000
  H1 H 0.00245 0.98955 0.00022 1.00000
  H2 H 0.91516 0.78525 0.50146 1.00000
  H3 H 0.21195 0.10186 0.49468 1.00000
  S1 S 0.67515 0.58091 0.11774 1.00000
  S2 S 0.37800 0.36604 0.88201 1.00000
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