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K4UPa3Te8

Alexandria ALEX

Alex-ID: agm004734026 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
K4UPa3Te8
Alex-ID
agm004734026
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
572.75
ų
晶胞参数 a
8.8211
Å
晶胞参数 b
9.9088
Å
晶胞参数 c
8.8214
Å
α 角
116.44
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K4UPa3Te8
K
4.00 · 25.0%
U
1.00 · 6.3%
Pa
3.00 · 18.8%
Te
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0404
eV/atom
形成能
-0.9063
eV/atom
校正后总能量
-83.8280
eV
原始总能量
-83.8280
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
19.3459
总磁矩
8.9473
μB

其他信息

原型 ID

AB3C4D8_70_spg166

分解产物

K2PaTe3 U2Te K2Pa2Te5 Pa7Te

计算时间

2023-02-04 13:35:17.062688

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: agm004734026).

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 agm004734026
data_agm004734026
_cell_length_a     8.82107
_cell_length_b     9.90875
_cell_length_c     8.82139
_cell_angle_alpha  116.43812
_cell_angle_beta   119.99882
_cell_angle_gamma  90.00000
_cell_volume       572.74712
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  Pa2 Pa 0.50000 0.50000 0.50000 1.00000
  Pa3 Pa 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23926 0.71554 0.97630 1.00000
  Te2 Te 0.23926 0.71554 0.47852 1.00000
  Te3 Te 0.26113 0.28342 0.52227 1.00000
  Te4 Te 0.73704 0.71554 0.97630 1.00000
  Te5 Te 0.26296 0.28446 0.02370 1.00000
  Te6 Te 0.73887 0.71658 0.47773 1.00000
  Te7 Te 0.76074 0.28446 0.52148 1.00000
  Te8 Te 0.76074 0.28446 0.02370 1.00000
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