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Rb3UO6

Alexandria ALEX

Alex-ID: agm003579110 · 空间群: P6_322 (#182)

Alexandria Database API

基础信息

化学式
Rb3UO6
Alex-ID
agm003579110
元素数
3
位点数
20
空间群
P6_322 (#182)
晶系
hexagonal
体积
440.63
ų
晶胞参数 a
6.7365
Å
晶胞参数 b
6.7365
Å
晶胞参数 c
11.2116
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3UO6
Rb
6.00 · 30.0%
U
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2830
eV/atom
形成能
-2.2328
eV/atom
校正后总能量
-132.5368
eV
原始总能量
-124.1093
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0217
eV
费米能级态密度
12.8627
总磁矩
2.0452
μB

其他信息

原型 ID

AB3C6_710_spg182

分解产物

Rb2O3 Rb2UO4 RbO4

计算时间

2022-03-31 21:06:30.065630

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: agm003579110).

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 agm003579110
data_agm003579110
_cell_length_a     6.73653
_cell_length_b     6.73653
_cell_length_c     11.21160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       440.62654
_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 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66667 0.33333 0.08317 1.00000
  Rb4 Rb 0.33333 0.66667 0.58317 1.00000
  Rb5 Rb 0.33333 0.66667 0.91683 1.00000
  Rb6 Rb 0.66667 0.33333 0.41683 1.00000
  U1 U 0.66667 0.33333 0.75000 1.00000
  U2 U 0.33333 0.66667 0.25000 1.00000
  O1 O 0.88228 0.56861 0.63777 1.00000
  O2 O 0.43139 0.31367 0.63777 1.00000
  O3 O 0.11772 0.43139 0.13777 1.00000
  O4 O 0.31367 0.43139 0.36223 1.00000
  O5 O 0.68633 0.11772 0.63777 1.00000
  O6 O 0.56861 0.68633 0.13777 1.00000
  O7 O 0.11772 0.68633 0.36223 1.00000
  O8 O 0.68633 0.56861 0.86223 1.00000
  O9 O 0.31367 0.88228 0.13777 1.00000
  O10 O 0.88228 0.31367 0.86223 1.00000
  O11 O 0.56861 0.88228 0.36223 1.00000
  O12 O 0.43139 0.11772 0.86223 1.00000
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