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LiPu2O4

Alexandria ALEX

Alex-ID: agm096237843 · 空间群: P1 (#1)

基础信息

化学式
LiPu2O4
Alex-ID
agm096237843
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
114.86
ų
晶胞参数 a
3.5286
Å
晶胞参数 b
5.4008
Å
晶胞参数 c
6.0942
Å
α 角
81.83
°
β 角
90.37
°
γ 角
92.38
°

组成

元素组成(原子分数)
组成信息
化学式
LiPu2O4
Li
1.00 · 14.3%
Pu
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1168
eV/atom
形成能
-3.1268
eV/atom
校正后总能量
-72.2981
eV
原始总能量
-69.4889
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0337
eV
费米能级态密度
12.2967
总磁矩
9.0000
μB

其他信息

原型 ID

AB2C4_32_spg6

分解产物

Li2PuO3 Pu7O12 Li2O

计算时间

2025-04-10 21:54:32

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: agm096237843).

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 agm096237843
data_agm096237843
_cell_length_a     3.52861
_cell_length_b     5.40077
_cell_length_c     6.09418
_cell_angle_alpha  81.82913
_cell_angle_beta   90.37472
_cell_angle_gamma  92.38314
_cell_volume       114.85946
_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
  Li1 Li 0.39931 0.43828 0.85831 1.00000
  Pu1 Pu 0.92724 0.96482 0.02778 1.00000
  Pu2 Pu 0.43683 0.04405 0.51871 1.00000
  O1 O 0.41808 0.79016 0.86133 1.00000
  O2 O 0.92256 0.84968 0.39530 1.00000
  O3 O 0.95611 0.22499 0.70283 1.00000
  O4 O 0.43987 0.18802 0.13573 1.00000
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