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Rb2W3SO12

Alexandria ALEX

Alex-ID: agm030695147 · 空间群: Cm (#8)

基础信息

化学式
Rb2W3SO12
Alex-ID
agm030695147
元素数
4
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
288.78
ų
晶胞参数 a
7.4486
Å
晶胞参数 b
7.4486
Å
晶胞参数 c
7.2271
Å
α 角
61.84
°
β 角
118.16
°
γ 角
121.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2W3SO12
Rb
2.00 · 11.1%
W
3.00 · 16.7%
S
1.00 · 5.6%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
-2.1713
eV/atom
校正后总能量
-143.5037
eV
原始总能量
-121.3597
eV

电子结构

间接带隙
2.3205
eV
直接带隙
2.3569
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

Rb2S2O7 Rb(WO3)6 Rb2SO4 WS2

计算时间

2024-12-05 15:45:27

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: agm030695147).

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 agm030695147
data_agm030695147
_cell_length_a     7.44862
_cell_length_b     7.44862
_cell_length_c     7.22709
_cell_angle_alpha  61.83702
_cell_angle_beta   118.16298
_cell_angle_gamma  120.99821
_cell_volume       288.78031
_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 0.60941 0.39059 0.86281 1.00000
  Rb2 Rb 0.37982 0.62018 0.14047 1.00000
  W1 W 0.00519 0.50183 0.47454 1.00000
  W2 W 0.02105 0.97895 0.53339 1.00000
  W3 W 0.49817 0.99481 0.47454 1.00000
  S1 S 0.90650 0.09350 0.96487 1.00000
  O1 O 0.91262 0.70779 0.46550 1.00000
  O2 O 0.39538 0.01083 0.19508 1.00000
  O3 O 0.98917 0.60462 0.19508 1.00000
  O4 O 0.29221 0.08738 0.46550 1.00000
  O5 O 0.88683 0.11317 0.15910 1.00000
  O6 O 0.31422 0.68578 0.59032 1.00000
  O7 O 0.09952 0.27033 0.53890 1.00000
  O8 O 0.65868 0.00121 0.82802 1.00000
  O9 O 0.99879 0.34132 0.82802 1.00000
  O10 O 0.72967 0.90048 0.53890 1.00000
  O11 O 0.13431 0.86569 0.81428 1.00000
  O12 O 0.70283 0.29717 0.42647 1.00000
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