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RbNbWO6

Alexandria ALEX

Alex-ID: agm003223003 · 空间群: Imma (#74)

基础信息

化学式
RbNbWO6
Alex-ID
agm003223003
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
292.44
ų
晶胞参数 a
7.4536
Å
晶胞参数 b
7.4536
Å
晶胞参数 c
7.4536
Å
α 角
120.32
°
β 角
119.85
°
γ 角
89.86
°

组成

元素组成(原子分数)
组成信息
化学式
RbNbWO6
Rb
2.00 · 11.1%
Nb
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-2.6115
eV/atom
校正后总能量
-154.4865
eV
原始总能量
-137.3570
eV

电子结构

间接带隙
2.7972
eV
直接带隙
3.1224
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

RbNbWO6

计算时间

2021-12-07 11:43:38.413233

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: agm003223003).

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 agm003223003
data_agm003223003
_cell_length_a     7.45363
_cell_length_b     7.45363
_cell_length_c     7.45363
_cell_angle_alpha  120.32048
_cell_angle_beta   119.84579
_cell_angle_gamma  89.85655
_cell_volume       292.43614
_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 0.61709 0.86709 0.75000 1.00000
  Rb2 Rb 0.38291 0.13291 0.25000 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.05910 0.80910 0.25000 1.00000
  O2 O 0.68600 0.43600 0.25000 1.00000
  O3 O 0.06020 0.81795 0.62346 1.00000
  O4 O 0.69449 0.43674 0.87654 1.00000
  O5 O 0.69449 0.81795 0.25775 1.00000
  O6 O 0.06020 0.43674 0.24225 1.00000
  O7 O 0.94090 0.19090 0.75000 1.00000
  O8 O 0.31400 0.56400 0.75000 1.00000
  O9 O 0.93980 0.18205 0.37654 1.00000
  O10 O 0.30551 0.56326 0.12346 1.00000
  O11 O 0.30551 0.18205 0.74225 1.00000
  O12 O 0.93980 0.56326 0.75775 1.00000
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