UH7Pd4

Alexandria ALEX

Alex-ID: agm006539775 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

UH7Pd4

Alex-ID

agm006539775

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

234.65

Å³

晶胞参数 a

6.3699

晶胞参数 b

6.3699

晶胞参数 c

5.7863

α 角

91.33

β 角

91.33

γ 角

89.54

组成

元素组成（原子分数）

组成信息

化学式

UH7Pd4

2.00 · 8.3%

14.00 · 58.3%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.1215

eV/atom

形成能

-0.1186

eV/atom

校正后总能量

-112.3219

原始总能量

-112.3219

电子结构

间接带隙

0.0000

直接带隙

0.0119

费米能级态密度

16.4170

总磁矩

5.5417

μB

其他信息

原型 ID

AB4C7_895_spg9

分解产物

U4H15 HPd UPd5

计算时间

2024-02-29 07:24:21.055869

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: agm006539775).

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 agm006539775
data_agm006539775
_cell_length_a     6.36988
_cell_length_b     6.36988
_cell_length_c     5.78625
_cell_angle_alpha  91.33102
_cell_angle_beta   91.33102
_cell_angle_gamma  89.53801
_cell_volume       234.64624
_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 0.84505 0.84505 0.72734 1.00000
  U2 U 0.15495 0.15495 0.27266 1.00000
  H1 H 0.90399 0.90399 0.34107 1.00000
  H2 H 0.45653 0.16615 0.04771 1.00000
  H3 H 0.09601 0.09601 0.65893 1.00000
  H4 H 0.54347 0.83385 0.95229 1.00000
  H5 H 0.82403 0.55247 0.48230 1.00000
  H6 H 0.21616 0.77191 0.24927 1.00000
  H7 H 0.44753 0.17597 0.51770 1.00000
  H8 H 0.16615 0.45653 0.04771 1.00000
  H9 H 0.22809 0.78384 0.75073 1.00000
  H10 H 0.83385 0.54347 0.95229 1.00000
  H11 H 0.77191 0.21616 0.24927 1.00000
  H12 H 0.17597 0.44753 0.51770 1.00000
  H13 H 0.78384 0.22809 0.75073 1.00000
  H14 H 0.55247 0.82403 0.48230 1.00000
  Pd1 Pd 0.65574 0.34426 0.50000 1.00000
  Pd2 Pd 0.34462 0.65538 0.00000 1.00000
  Pd3 Pd 0.65538 0.34462 0.00000 1.00000
  Pd4 Pd 0.63472 0.95747 0.22379 1.00000
  Pd5 Pd 0.95747 0.63472 0.22379 1.00000
  Pd6 Pd 0.34426 0.65574 0.50000 1.00000
  Pd7 Pd 0.04253 0.36528 0.77621 1.00000
  Pd8 Pd 0.36528 0.04253 0.77621 1.00000

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