Pr2U5In

Alexandria ALEX

Alex-ID: agm012906848 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr2U5In

Alex-ID

agm012906848

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

838.12

Å³

晶胞参数 a

7.2908

晶胞参数 b

10.5009

晶胞参数 c

10.9472

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr2U5In

8.00 · 25.0%

20.00 · 62.5%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.4340

eV/atom

形成能

0.3082

eV/atom

校正后总能量

-265.2505

原始总能量

-265.2505

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

86.6471

总磁矩

4.5847

μB

其他信息

原型 ID

AB2C5_256_spg55

分解产物

Pr3In U PrIn

计算时间

2024-07-18 17:18:29.891711

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: agm012906848).

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 agm012906848
data_agm012906848
_cell_length_a     7.29083
_cell_length_b     10.50088
_cell_length_c     10.94719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       838.11869
_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 0.50000 0.21245 0.05513 1.00000
  Pr2 Pr 0.50000 0.78755 0.94487 1.00000
  Pr3 Pr 0.50000 0.71245 0.44487 1.00000
  Pr4 Pr 0.50000 0.28755 0.55513 1.00000
  Pr5 Pr 0.74654 0.50000 0.00000 1.00000
  Pr6 Pr 0.25346 0.00000 0.50000 1.00000
  Pr7 Pr 0.25346 0.50000 0.00000 1.00000
  Pr8 Pr 0.74654 0.00000 0.50000 1.00000
  U1 U 0.75216 0.20277 0.79708 1.00000
  U2 U 0.75216 0.79723 0.20292 1.00000
  U3 U 0.24784 0.70277 0.70292 1.00000
  U4 U 0.24784 0.29723 0.29708 1.00000
  U5 U 0.24784 0.79723 0.20292 1.00000
  U6 U 0.24784 0.20277 0.79708 1.00000
  U7 U 0.75216 0.29723 0.29708 1.00000
  U8 U 0.75216 0.70277 0.70292 1.00000
  U9 U 0.00000 0.02994 0.79480 1.00000
  U10 U 0.00000 0.97006 0.20520 1.00000
  U11 U 0.00000 0.52994 0.70520 1.00000
  U12 U 0.00000 0.47006 0.29480 1.00000
  U13 U 0.50000 0.04410 0.76824 1.00000
  U14 U 0.50000 0.95590 0.23176 1.00000
  U15 U 0.50000 0.54410 0.73176 1.00000
  U16 U 0.50000 0.45590 0.26824 1.00000
  U17 U 0.79309 0.00000 0.00000 1.00000
  U18 U 0.20691 0.50000 0.50000 1.00000
  U19 U 0.20691 0.00000 0.00000 1.00000
  U20 U 0.79309 0.50000 0.50000 1.00000
  In1 In 0.00000 0.24222 0.55668 1.00000
  In2 In 0.00000 0.75778 0.44332 1.00000
  In3 In 0.00000 0.74222 0.94332 1.00000
  In4 In 0.00000 0.25778 0.05668 1.00000

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