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Rb3WS4

Alexandria ALEX

Alex-ID: agm003559249 · 空间群: Imm2 (#44)

基础信息

化学式
Rb3WS4
Alex-ID
agm003559249
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
290.66
ų
晶胞参数 a
7.3948
Å
晶胞参数 b
7.3948
Å
晶胞参数 c
7.3948
Å
α 角
92.56
°
β 角
115.37
°
γ 角
121.79
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3WS4
Rb
3.00 · 37.5%
W
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0905
eV/atom
形成能
-1.2241
eV/atom
校正后总能量
-42.1588
eV
原始总能量
-39.5050
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
4.3343
总磁矩
1.0224
μB

其他信息

原型 ID

AB3C4_389_spg44

分解产物

Rb2WS4 Rb2S W

计算时间

2022-03-23 04:11:11.465005

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: agm003559249).

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 agm003559249
data_agm003559249
_cell_length_a     7.39476
_cell_length_b     7.39476
_cell_length_c     7.39476
_cell_angle_alpha  92.56324
_cell_angle_beta   115.36606
_cell_angle_gamma  121.79475
_cell_volume       290.65982
_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 0.56429 0.23745 0.80174 1.00000
  Rb2 Rb 0.01369 0.00000 0.01369 1.00000
  Rb3 Rb 0.56429 0.76255 0.32684 1.00000
  W1 W 0.00596 0.50000 0.50596 1.00000
  S1 S 0.16352 0.68413 0.84765 1.00000
  S2 S 0.16352 0.31587 0.47939 1.00000
  S3 S 0.58849 0.25063 0.33786 1.00000
  S4 S 0.08724 0.74937 0.33786 1.00000
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