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KU3

Alexandria ALEX

Alex-ID: agm005223341 · 空间群: Pnnm (#58)

基础信息

化学式
KU3
Alex-ID
agm005223341
元素数
2
位点数
16
空间群
Pnnm (#58)
晶系
orthorhombic
体积
559.15
ų
晶胞参数 a
14.0114
Å
晶胞参数 b
4.7718
Å
晶胞参数 c
9.6289
Å
α 角
60.29
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KU3
K
4.00 · 25.0%
U
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.8433
eV/atom
形成能
0.8433
eV/atom
校正后总能量
-126.3738
eV
原始总能量
-126.3737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
46.7591
总磁矩
23.3491
μB

其他信息

原型 ID

AB3_1896_spg58

分解产物

U K

计算时间

2023-05-07 14:44:27.957947

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: agm005223341).

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 agm005223341
data_agm005223341
_cell_length_a     14.01143
_cell_length_b     4.77184
_cell_length_c     9.62892
_cell_angle_alpha  60.28827
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       559.15349
_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 0.49987 0.74722 0.25168 1.00000
  K2 K 0.99987 0.25278 0.24832 1.00000
  K3 K 0.50013 0.25278 0.74832 1.00000
  K4 K 0.00013 0.74722 0.75168 1.00000
  U1 U 0.73285 0.15795 0.34284 1.00000
  U2 U 0.26696 0.17197 0.32718 1.00000
  U3 U 0.76696 0.82803 0.17282 1.00000
  U4 U 0.23285 0.84205 0.15716 1.00000
  U5 U 0.26715 0.84205 0.65716 1.00000
  U6 U 0.73304 0.82803 0.67282 1.00000
  U7 U 0.23304 0.17197 0.82718 1.00000
  U8 U 0.76715 0.15795 0.84284 1.00000
  U9 U 0.77269 0.49326 0.50759 1.00000
  U10 U 0.22731 0.50674 0.49241 1.00000
  U11 U 0.72731 0.49326 0.00759 1.00000
  U12 U 0.27269 0.50674 0.99241 1.00000
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