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K2UPa3O12

Alexandria ALEX

Alex-ID: agm004494591 · 空间群: R-3m (#166)

基础信息

化学式
K2UPa3O12
Alex-ID
agm004494591
元素数
4
位点数
18
空间群
R-3m (#166)
晶系
trigonal
体积
367.99
ų
晶胞参数 a
8.0735
Å
晶胞参数 b
8.0735
Å
晶胞参数 c
8.0735
Å
α 角
59.51
°
β 角
59.51
°
γ 角
59.51
°

组成

元素组成(原子分数)
组成信息
化学式
K2UPa3O12
K
2.00 · 11.1%
U
1.00 · 5.6%
Pa
3.00 · 16.7%
O
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0752
eV/atom
形成能
-3.5228
eV/atom
校正后总能量
-164.8978
eV
原始总能量
-156.4704
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
15.7699
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D12_24_spg166

分解产物

KO12 K2U2O7 Pa2O5 KPaO3

计算时间

2022-06-20 18:17:06.735019

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: agm004494591).

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 agm004494591
data_agm004494591
_cell_length_a     8.07351
_cell_length_b     8.07351
_cell_length_c     8.07351
_cell_angle_alpha  59.51328
_cell_angle_beta   59.51328
_cell_angle_gamma  59.51328
_cell_volume       367.99232
_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 0.59911 0.59911 0.59911 1.00000
  K2 K 0.40089 0.40089 0.40089 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  O1 O 0.32093 0.32093 0.92571 1.00000
  O2 O 0.93765 0.93765 0.30580 1.00000
  O3 O 0.30580 0.93765 0.93765 1.00000
  O4 O 0.92571 0.32093 0.32093 1.00000
  O5 O 0.93765 0.30580 0.93765 1.00000
  O6 O 0.32093 0.92571 0.32093 1.00000
  O7 O 0.67907 0.67907 0.07429 1.00000
  O8 O 0.06235 0.06235 0.69420 1.00000
  O9 O 0.69420 0.06235 0.06235 1.00000
  O10 O 0.07429 0.67907 0.67907 1.00000
  O11 O 0.06235 0.69420 0.06235 1.00000
  O12 O 0.67907 0.07429 0.67907 1.00000
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