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U5P3

Alexandria ALEX

Alex-ID: agm005535211 · 空间群: Fdd2 (#43)

基础信息

化学式
U5P3
Alex-ID
agm005535211
元素数
2
位点数
16
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
319.14
ų
晶胞参数 a
5.4791
Å
晶胞参数 b
8.2838
Å
晶胞参数 c
7.9383
Å
α 角
83.45
°
β 角
69.81
°
γ 角
70.69
°

组成

元素组成(原子分数)
组成信息
化学式
U5P3
U
10.00 · 62.5%
P
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.2905
eV/atom
形成能
-0.4780
eV/atom
校正后总能量
-152.9892
eV
原始总能量
-152.9892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
35.2668
总磁矩
7.9966
μB

其他信息

原型 ID

A3B5_393_spg43

分解产物

UP U2P

计算时间

2023-05-28 02:46:12.546289

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: agm005535211).

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 agm005535211
data_agm005535211
_cell_length_a     5.47912
_cell_length_b     8.28378
_cell_length_c     7.93835
_cell_angle_alpha  83.44652
_cell_angle_beta   69.81182
_cell_angle_gamma  70.68789
_cell_volume       319.14044
_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
  U1 U 0.63448 0.71449 0.80706 1.00000
  U2 U 0.65103 0.71449 0.19294 1.00000
  U3 U 0.69154 0.21449 0.69294 1.00000
  U4 U 0.09398 0.21449 0.30706 1.00000
  U5 U 0.61605 0.10284 0.20164 1.00000
  U6 U 0.28111 0.10284 0.79836 1.00000
  U7 U 0.06769 0.60284 0.29836 1.00000
  U8 U 0.32947 0.60284 0.70164 1.00000
  U9 U 0.02359 0.95283 0.50000 1.00000
  U10 U 0.77359 0.45283 0.00000 1.00000
  P1 P 0.02921 0.41564 0.62513 1.00000
  P2 P 0.55515 0.41564 0.37487 1.00000
  P3 P 0.90434 0.91564 0.87487 1.00000
  P4 P 0.18002 0.91564 0.12513 1.00000
  P5 P 0.56788 0.86424 0.50000 1.00000
  P6 P 0.31788 0.36424 0.00000 1.00000
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