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K3PrU3Se8

Alexandria ALEX

Alex-ID: agm004692004 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K3PrU3Se8
Alex-ID
agm004692004
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
486.99
ų
晶胞参数 a
8.4989
Å
晶胞参数 b
8.4973
Å
晶胞参数 c
9.2071
Å
α 角
117.49
°
β 角
90.10
°
γ 角
119.98
°

组成

元素组成（原子分数）
组成信息
化学式
K3PrU3Se8
K
3.00 · 20.0%
Pr
1.00 · 6.7%
U
3.00 · 20.0%
Se
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-1.3345
eV/atom
校正后总能量
-89.8979
eV
原始总能量
-89.8979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0147
eV
费米能级态密度
23.4202
总磁矩
2.7646
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

K2(USe2)3 KPrSe2

计算时间

2023-02-08 17:56:52.211168

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: agm004692004).

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 agm004692004
data_agm004692004
_cell_length_a     8.49888
_cell_length_b     8.49728
_cell_length_c     9.20714
_cell_angle_alpha  117.48813
_cell_angle_beta   90.09645
_cell_angle_gamma  119.98448
_cell_volume       486.98558
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.26570 0.52949 0.29339 1.00000
  Se2 Se 0.73430 0.47051 0.70661 1.00000
  Se3 Se 0.75885 0.51897 0.29356 1.00000
  Se4 Se 0.24115 0.48103 0.70644 1.00000
  Se5 Se 0.75895 0.03348 0.29359 1.00000
  Se6 Se 0.24105 0.96652 0.70641 1.00000
  Se7 Se 0.27595 0.03552 0.29506 1.00000
  Se8 Se 0.72405 0.96448 0.70494 1.00000
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