导航

HEAS Data Platform · 材料科学计算数据库

Pu2U2Ti3

Alexandria ALEX

Alex-ID: agm009965461 · 空间群: R-3m (#166)

基础信息

化学式
Pu2U2Ti3
Alex-ID
agm009965461
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
132.98
ų
晶胞参数 a
4.7169
Å
晶胞参数 b
4.7142
Å
晶胞参数 c
7.4169
Å
α 角
89.98
°
β 角
71.54
°
γ 角
119.97
°

组成

元素组成(原子分数)
组成信息
化学式
Pu2U2Ti3
Pu
2.00 · 28.6%
U
2.00 · 28.6%
Ti
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1408
eV/atom
形成能
0.1062
eV/atom
校正后总能量
-74.1817
eV
原始总能量
-74.1817
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
13.3445
总磁矩
7.8681
μB

其他信息

原型 ID

A2B2C3_237_spg12

分解产物

U2Ti Pu Ti

计算时间

2024-03-21 19:43:06.827869

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: agm009965461).

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 agm009965461
data_agm009965461
_cell_length_a     4.71689
_cell_length_b     4.71423
_cell_length_c     7.41685
_cell_angle_alpha  89.97945
_cell_angle_beta   71.53762
_cell_angle_gamma  119.96558
_cell_volume       132.97891
_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
  Pu1 Pu 0.67601 0.08795 0.23704 1.00000
  Pu2 Pu 0.32399 0.91205 0.76296 1.00000
  U1 U 0.94217 0.22109 0.83662 1.00000
  U2 U 0.05783 0.77891 0.16338 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.22506 0.36257 0.41304 1.00000
  Ti3 Ti 0.77494 0.63743 0.58696 1.00000
获取直接链接