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K2Li2PuBi2

Alexandria ALEX

Alex-ID: agm024762452 · 空间群: R-3m (#166)

基础信息

化学式
K2Li2PuBi2
Alex-ID
agm024762452
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
263.20
ų
晶胞参数 a
12.8027
Å
晶胞参数 b
12.8027
Å
晶胞参数 c
12.8027
Å
α 角
22.22
°
β 角
22.22
°
γ 角
22.22
°

组成

元素组成(原子分数)
组成信息
化学式
K2Li2PuBi2
K
2.00 · 28.6%
Li
2.00 · 28.6%
Pu
1.00 · 14.3%
Bi
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-0.3908
eV/atom
校正后总能量
-30.8616
eV
原始总能量
-30.8616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
16.0714
总磁矩
5.6561
μB

其他信息

原型 ID

AB2C2D2_76_spg12

分解产物

KLi2Bi K3Bi Pu4Bi3 Pu

计算时间

2025-05-19 11:44:50

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: agm024762452).

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 agm024762452
data_agm024762452
_cell_length_a     12.80270
_cell_length_b     12.80270
_cell_length_c     12.80270
_cell_angle_alpha  22.22230
_cell_angle_beta   22.22230
_cell_angle_gamma  22.22230
_cell_volume       263.20159
_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 0.88830 0.88830 0.88830 1.00000
  K2 K 0.11170 0.11170 0.11170 1.00000
  Li1 Li 0.37656 0.37656 0.37656 1.00000
  Li2 Li 0.62344 0.62344 0.62344 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.28642 0.28642 0.28642 1.00000
  Bi2 Bi 0.71358 0.71358 0.71358 1.00000
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