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U5PaP6

Alexandria ALEX

Alex-ID: agm006129017 · 空间群: C2/m (#12)

基础信息

化学式
U5PaP6
Alex-ID
agm006129017
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
258.82
ų
晶胞参数 a
6.8127
Å
晶胞参数 b
6.8171
Å
晶胞参数 c
6.8260
Å
α 角
60.04
°
β 角
80.38
°
γ 角
70.45
°

组成

元素组成(原子分数)
组成信息
化学式
U5PaP6
P
6.00 · 50.0%
Pa
1.00 · 8.3%
U
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0036
eV/atom
形成能
-1.0216
eV/atom
校正后总能量
-110.6581
eV
原始总能量
-110.6581
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
30.7560
总磁矩
9.8641
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

UPa3P4 UP

计算时间

2023-09-03 16:25:24.136526

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: agm006129017).

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 agm006129017
data_agm006129017
_cell_length_a     6.81270
_cell_length_b     6.81709
_cell_length_c     6.82596
_cell_angle_alpha  60.04299
_cell_angle_beta   80.37855
_cell_angle_gamma  70.44506
_cell_volume       258.82126
_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
  P1 P 0.74898 0.08369 0.33472 1.00000
  P2 P 0.25102 0.58159 0.33472 1.00000
  P3 P 0.25083 0.25111 1.00000 1.00000
  P4 P 0.74917 0.74889 0.00000 1.00000
  P5 P 0.74898 0.41841 0.66528 1.00000
  P6 P 0.25102 0.91631 0.66528 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.16639 0.66721 1.00000
  U2 U 0.00000 0.33336 0.33329 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 1.00000 0.66664 0.66671 1.00000
  U5 U 0.50000 0.83361 0.33279 1.00000
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