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U8NbPd6

Alexandria ALEX

Alex-ID: agm072229902 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
U8NbPd6
Alex-ID
agm072229902
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
304.24
ų
晶胞参数 a
7.9036
Å
晶胞参数 b
7.9036
Å
晶胞参数 c
7.9036
Å
α 角
54.49
°
β 角
54.49
°
γ 角
54.49
°

组成

元素组成（原子分数）
组成信息
化学式
U8NbPd6
U
8.00 · 53.3%
Nb
1.00 · 6.7%
Pd
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.2939
eV/atom
形成能
-0.0739
eV/atom
校正后总能量
-132.6402
eV
原始总能量
-132.6402
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
32.1469
总磁矩
6.6722
μB

其他信息

原型 ID

AB6C8_344_spg148

分解产物

Nb15Pd U UPd

计算时间

2024-10-06 21:07:37.101106

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: agm072229902).

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 agm072229902
data_agm072229902
_cell_length_a     7.90359
_cell_length_b     7.90359
_cell_length_c     7.90359
_cell_angle_alpha  54.48757
_cell_angle_beta   54.48757
_cell_angle_gamma  54.48757
_cell_volume       304.23949
_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 0.74492 0.74492 0.74492 1.00000
  U2 U 0.25508 0.25508 0.25508 1.00000
  U3 U 0.90864 0.13196 0.59206 1.00000
  U4 U 0.13196 0.59206 0.90864 1.00000
  U5 U 0.59206 0.90864 0.13196 1.00000
  U6 U 0.09136 0.86804 0.40794 1.00000
  U7 U 0.86804 0.40794 0.09136 1.00000
  U8 U 0.40794 0.09136 0.86804 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.38142 0.85591 0.64113 1.00000
  Pd2 Pd 0.85591 0.64113 0.38142 1.00000
  Pd3 Pd 0.64113 0.38142 0.85591 1.00000
  Pd4 Pd 0.61858 0.14409 0.35887 1.00000
  Pd5 Pd 0.14409 0.35887 0.61858 1.00000
  Pd6 Pd 0.35887 0.61858 0.14409 1.00000
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