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K2U3IrO12

Alexandria ALEX

Alex-ID: agm004493418 · 空间群: R-3m (#166)

基础信息

化学式
K2U3IrO12
Alex-ID
agm004493418
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
328.61
ų
晶胞参数 a
7.5879
Å
晶胞参数 b
7.5879
Å
晶胞参数 c
7.5879
Å
α 角
62.87
°
β 角
62.87
°
γ 角
62.87
°

组成

元素组成(原子分数)
组成信息
化学式
K2U3IrO12
K
2.00 · 11.1%
U
3.00 · 16.7%
Ir
1.00 · 5.6%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0846
eV/atom
形成能
-2.9713
eV/atom
校正后总能量
-157.9119
eV
原始总能量
-149.4844
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.5256
总磁矩
1.0504
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

K2U2O7 UO3 IrO2

计算时间

2022-06-20 17:34:39.615737

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: agm004493418).

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 agm004493418
data_agm004493418
_cell_length_a     7.58790
_cell_length_b     7.58790
_cell_length_c     7.58790
_cell_angle_alpha  62.86696
_cell_angle_beta   62.86696
_cell_angle_gamma  62.86696
_cell_volume       328.60528
_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
  K1 K 0.64805 0.64805 0.64805 1.00000
  K2 K 0.35195 0.35195 0.35195 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.32142 0.32142 0.94485 1.00000
  O2 O 0.94106 0.94106 0.30087 1.00000
  O3 O 0.30087 0.94106 0.94106 1.00000
  O4 O 0.94485 0.32142 0.32142 1.00000
  O5 O 0.94106 0.30087 0.94106 1.00000
  O6 O 0.32142 0.94485 0.32142 1.00000
  O7 O 0.67858 0.67858 0.05515 1.00000
  O8 O 0.05894 0.05894 0.69913 1.00000
  O9 O 0.69913 0.05894 0.05894 1.00000
  O10 O 0.05515 0.67858 0.67858 1.00000
  O11 O 0.05894 0.69913 0.05894 1.00000
  O12 O 0.67858 0.05515 0.67858 1.00000
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