Pr2UP3

Alexandria ALEX

Alex-ID: agm005657863 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pr2UP3

Alex-ID

agm005657863

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

587.44

Å³

晶胞参数 a

7.1211

晶胞参数 b

7.1211

晶胞参数 c

12.9499

α 角

100.59

β 角

100.59

γ 角

109.35

组成

元素组成（原子分数）

组成信息

化学式

Pr2UP3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0082

eV/atom

形成能

-1.3244

eV/atom

校正后总能量

-180.1275

原始总能量

-180.1275

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

27.6223

总磁矩

8.4030

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Pr5UP6 UP

计算时间

2023-08-24 08:30:29.355604

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: agm005657863).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005657863
data_agm005657863
_cell_length_a     7.12113
_cell_length_b     7.12113
_cell_length_c     12.94987
_cell_angle_alpha  100.59338
_cell_angle_beta   100.59338
_cell_angle_gamma  109.35239
_cell_volume       587.43852
_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 0.99843 0.49843 0.99686 1.00000
  Pr2 Pr 0.41833 0.41833 0.83665 1.00000
  Pr3 Pr 0.83167 0.33167 0.66335 1.00000
  Pr4 Pr 0.25157 0.25157 0.50314 1.00000
  Pr5 Pr 0.74843 0.74843 0.49686 1.00000
  Pr6 Pr 0.66833 0.16833 0.33665 1.00000
  Pr7 Pr 0.58167 0.58167 0.16335 1.00000
  Pr8 Pr 0.50157 0.00157 0.00314 1.00000
  U1 U 0.91641 0.91641 0.83282 1.00000
  U2 U 0.33359 0.83359 0.66718 1.00000
  U3 U 0.16641 0.66641 0.33282 1.00000
  U4 U 0.08359 0.08359 0.16718 1.00000
  P1 P 0.16346 0.68050 0.82673 1.00000
  P2 P 0.66327 0.14624 0.82673 1.00000
  P3 P 0.08654 0.06950 0.67327 1.00000
  P4 P 0.58673 0.60376 0.67327 1.00000
  P5 P 0.01783 0.51783 0.50000 1.00000
  P6 P 0.48217 0.98217 0.50000 1.00000
  P7 P 0.39624 0.41327 0.32673 1.00000
  P8 P 0.93050 0.91346 0.32673 1.00000
  P9 P 0.85376 0.33673 0.17327 1.00000
  P10 P 0.31950 0.83654 0.17327 1.00000
  P11 P 0.23217 0.23217 1.00000 1.00000
  P12 P 0.76783 0.76783 0.00000 1.00000

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