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U(H5Pd2)2

Alexandria ALEX

Alex-ID: agm006487635 · 空间群: C2/m (#12)

基础信息

化学式
U(H5Pd2)2
Alex-ID
agm006487635
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
133.24
ų
晶胞参数 a
8.1638
Å
晶胞参数 b
8.1638
Å
晶胞参数 c
5.7049
Å
α 角
85.48
°
β 角
85.48
°
γ 角
20.58
°

组成

元素组成(原子分数)
组成信息
化学式
U(H5Pd2)2
U
1.00 · 6.7%
H
10.00 · 66.7%
Pd
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1454
eV/atom
形成能
-0.0573
eV/atom
校正后总能量
-65.3171
eV
原始总能量
-65.3171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
6.7657
总磁矩
2.2571
μB

其他信息

原型 ID

AB4C10_165_spg12

分解产物

U4H15 H4Pd HPd

计算时间

2024-02-26 10:33:58

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: agm006487635).

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 agm006487635
data_agm006487635
_cell_length_a     8.16379
_cell_length_b     8.16379
_cell_length_c     5.70494
_cell_angle_alpha  85.48376
_cell_angle_beta   85.48376
_cell_angle_gamma  20.58311
_cell_volume       133.24356
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.60165 0.60165 0.66517 1.00000
  H2 H 0.04018 0.04018 0.09753 1.00000
  H3 H 0.41111 0.41111 0.67337 1.00000
  H4 H 0.83238 0.83238 0.03477 1.00000
  H5 H 0.23951 0.23951 0.35383 1.00000
  H6 H 0.58889 0.58889 0.32663 1.00000
  H7 H 0.95982 0.95982 0.90247 1.00000
  H8 H 0.39835 0.39835 0.33483 1.00000
  H9 H 0.76049 0.76049 0.64617 1.00000
  H10 H 0.16762 0.16762 0.96523 1.00000
  Pd1 Pd 0.40625 0.40625 0.98683 1.00000
  Pd2 Pd 0.80939 0.80939 0.34784 1.00000
  Pd3 Pd 0.19061 0.19061 0.65216 1.00000
  Pd4 Pd 0.59375 0.59375 0.01317 1.00000
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