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CsRbNb2O6

Alexandria ALEX

Alex-ID: agm004976216 · 空间群: C2/c (#15)

基础信息

化学式
CsRbNb2O6
Alex-ID
agm004976216
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
479.27
ų
晶胞参数 a
6.4565
Å
晶胞参数 b
8.7078
Å
晶胞参数 c
8.7078
Å
α 角
91.11
°
β 角
81.82
°
γ 角
81.82
°

组成

元素组成(原子分数)
组成信息
化学式
CsRbNb2O6
Cs
2.00 · 10.0%
Rb
2.00 · 10.0%
Nb
4.00 · 20.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0778
eV/atom
形成能
-2.7783
eV/atom
校正后总能量
-158.9917
eV
原始总能量
-150.5642
eV

电子结构

间接带隙
3.9549
eV
直接带隙
3.9822
eV
费米能级态密度
0.0000
总磁矩
0.1575
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

CsNbO3 RbNbO3

计算时间

2022-07-31 05:41:31.573030

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: agm004976216).

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 agm004976216
data_agm004976216
_cell_length_a     6.45653
_cell_length_b     8.70782
_cell_length_c     8.70782
_cell_angle_alpha  91.11271
_cell_angle_beta   81.82047
_cell_angle_gamma  81.82047
_cell_volume       479.27093
_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
  Cs1 Cs 0.25000 0.89682 0.10318 1.00000
  Cs2 Cs 0.75000 0.10318 0.89682 1.00000
  Rb1 Rb 0.25000 0.28851 0.71149 1.00000
  Rb2 Rb 0.75000 0.71149 0.28851 1.00000
  Nb1 Nb 0.25836 0.78662 0.62734 1.00000
  Nb2 Nb 0.24164 0.37266 0.21338 1.00000
  Nb3 Nb 0.74164 0.21338 0.37266 1.00000
  Nb4 Nb 0.75836 0.62734 0.78662 1.00000
  O1 O 0.20398 0.96113 0.75254 1.00000
  O2 O 0.29602 0.24746 0.03887 1.00000
  O3 O 0.79602 0.03887 0.24746 1.00000
  O4 O 0.70398 0.75254 0.96113 1.00000
  O5 O 0.32300 0.84098 0.42953 1.00000
  O6 O 0.17700 0.57047 0.15902 1.00000
  O7 O 0.67700 0.15902 0.57047 1.00000
  O8 O 0.82300 0.42953 0.84098 1.00000
  O9 O 0.00668 0.67950 0.65048 1.00000
  O10 O 0.49332 0.34952 0.32050 1.00000
  O11 O 0.99332 0.32050 0.34952 1.00000
  O12 O 0.50668 0.65048 0.67950 1.00000
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