导航

HEAS Data Platform · 材料科学计算数据库

Rb2W3SeO12

Alexandria ALEX

Alex-ID: agm030516881 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
Rb2W3SeO12
Alex-ID
agm030516881
元素数
4
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
296.70
ų
晶胞参数 a
7.4760
Å
晶胞参数 b
7.4760
Å
晶胞参数 c
7.3785
Å
α 角
61.66
°
β 角
61.66
°
γ 角
59.17
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2W3SeO12
Rb
2.00 · 11.1%
W
3.00 · 16.7%
Se
1.00 · 5.6%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0155
eV/atom
形成能
-2.0853
eV/atom
校正后总能量
-141.3186
eV
原始总能量
-119.8381
eV

电子结构

间接带隙
2.7770
eV
直接带隙
2.7830
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D12_104_spg166

分解产物

Rb2W3SeO12

计算时间

2024-09-22 05:27:22.726120

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: agm030516881).

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 agm030516881
data_agm030516881
_cell_length_a     7.47599
_cell_length_b     7.47599
_cell_length_c     7.37851
_cell_angle_alpha  61.66170
_cell_angle_beta   61.66170
_cell_angle_gamma  59.16762
_cell_volume       296.70257
_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 0.61406 0.61406 0.13730 1.00000
  Rb2 Rb 0.36942 0.36942 0.86107 1.00000
  W1 W 0.00231 0.49639 0.52476 1.00000
  W2 W 0.49639 0.00231 0.52476 1.00000
  W3 W 0.01762 0.01762 0.46863 1.00000
  Se1 Se 0.92414 0.92414 0.02805 1.00000
  O1 O 0.31159 0.31159 0.42564 1.00000
  O2 O 0.89162 0.89162 0.82858 1.00000
  O3 O 0.97105 0.39275 0.80463 1.00000
  O4 O 0.29220 0.91679 0.52340 1.00000
  O5 O 0.39275 0.97105 0.80463 1.00000
  O6 O 0.91679 0.29220 0.52340 1.00000
  O7 O 0.70337 0.70337 0.55877 1.00000
  O8 O 0.12483 0.12483 0.18772 1.00000
  O9 O 0.02175 0.64775 0.17640 1.00000
  O10 O 0.72521 0.09404 0.47234 1.00000
  O11 O 0.64775 0.02175 0.17640 1.00000
  O12 O 0.09404 0.72521 0.47234 1.00000
获取直接链接