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Rb(ReS2)2

Alexandria ALEX

Alex-ID: agm003458998 · 空间群: I-4m2 (#119)

基础信息

化学式
Rb(ReS2)2
Alex-ID
agm003458998
元素数
3
位点数
14
空间群
I-4m2 (#119)
晶系
tetragonal
体积
272.61
ų
晶胞参数 a
6.4135
Å
晶胞参数 b
6.4132
Å
晶胞参数 c
8.0101
Å
α 角
113.18
°
β 角
113.18
°
γ 角
90.96
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(ReS2)2
Rb
2.00 · 14.3%
Re
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.5457
eV/atom
形成能
-0.5723
eV/atom
校正后总能量
-92.7589
eV
原始总能量
-87.4512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1326
eV
费米能级态密度
4.7615
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_932_spg141

分解产物

Rb2(ReS2)3 ReS2

计算时间

2022-02-20 00:43:58.521397

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: agm003458998).

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 agm003458998
data_agm003458998
_cell_length_a     6.41346
_cell_length_b     6.41321
_cell_length_c     8.01009
_cell_angle_alpha  113.18168
_cell_angle_beta   113.18170
_cell_angle_gamma  90.95512
_cell_volume       272.60605
_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 0.24999 0.74999 0.50001 1.00000
  Rb2 Rb 0.99998 0.00001 0.99999 1.00000
  Re1 Re 0.58085 0.36939 0.73657 1.00000
  Re2 Re 0.63286 0.84422 0.26346 1.00000
  Re3 Re 0.63066 0.41926 0.26346 1.00000
  Re4 Re 0.15568 0.36716 0.73659 1.00000
  S1 S 0.92989 0.18583 0.36581 1.00000
  S2 S 0.28734 0.55228 0.11088 1.00000
  S3 S 0.82003 0.56410 0.63418 1.00000
  S4 S 0.81413 0.07009 0.63418 1.00000
  S5 S 0.43591 0.17997 0.36580 1.00000
  S6 S 0.44142 0.17653 0.88914 1.00000
  S7 S 0.44768 0.71259 0.88912 1.00000
  S8 S 0.82356 0.55857 0.11082 1.00000
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