导航

HEAS Data Platform · 材料科学计算数据库

Pr2UTe4

Alexandria ALEX

Alex-ID: agm005261089 · 空间群: I-42d (#122)

基础信息

化学式
Pr2UTe4
Alex-ID
agm005261089
元素数
3
位点数
14
空间群
I-42d (#122)
晶系
tetragonal
体积
428.89
ų
晶胞参数 a
8.2286
Å
晶胞参数 b
8.2286
Å
晶胞参数 c
8.2286
Å
α 角
109.41
°
β 角
109.41
°
γ 角
109.60
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2UTe4
Pr
4.00 · 28.6%
U
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0817
eV/atom
形成能
-1.1375
eV/atom
校正后总能量
-82.7700
eV
原始总能量
-82.7700
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0131
eV
费米能级态密度
19.9808
总磁矩
7.7009
μB

其他信息

原型 ID

AB2C4_39_spg122

分解产物

Pr2Te3 U2Te UTe2

计算时间

2023-05-06 21:12:55.992421

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: agm005261089).

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 agm005261089
data_agm005261089
_cell_length_a     8.22857
_cell_length_b     8.22857
_cell_length_c     8.22857
_cell_angle_alpha  109.40661
_cell_angle_beta   109.40661
_cell_angle_gamma  109.60051
_cell_volume       428.89403
_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
  Pr1 Pr 0.62500 0.75196 0.62696 1.00000
  Pr2 Pr 0.12500 0.99804 0.37304 1.00000
  Pr3 Pr 0.24804 0.87500 0.87304 1.00000
  Pr4 Pr 0.00196 0.37500 0.12696 1.00000
  U1 U 0.75000 0.25000 0.50000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.71928 0.97055 0.10024 1.00000
  Te2 Te 0.53072 0.13096 0.75128 1.00000
  Te3 Te 0.38096 0.28072 0.25128 1.00000
  Te4 Te 0.22055 0.46928 0.60024 1.00000
  Te5 Te 0.37969 0.77945 0.24872 1.00000
  Te6 Te 0.86904 0.62031 0.39976 1.00000
  Te7 Te 0.02945 0.12969 0.74872 1.00000
  Te8 Te 0.87031 0.61904 0.89976 1.00000
获取直接链接