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UHg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007458155 · 空间群: C2/c (#15)

基础信息

化学式
UHg(H3Pd)2
Alex-ID
agm007458155
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
211.90
ų
晶胞参数 a
6.1941
Å
晶胞参数 b
6.1941
Å
晶胞参数 c
5.6788
Å
α 角
80.51
°
β 角
99.49
°
γ 角
90.32
°

组成

元素组成(原子分数)
组成信息
化学式
UHg(H3Pd)2
U
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1973
eV/atom
形成能
-0.0477
eV/atom
校正后总能量
-83.8998
eV
原始总能量
-83.8998
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
16.9981
总磁矩
5.1265
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

UHgPd6 U4H15 H4Pd HgH4

计算时间

2025-04-28 18:03:09

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: agm007458155).

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 agm007458155
data_agm007458155
_cell_length_a     6.19411
_cell_length_b     6.19411
_cell_length_c     5.67884
_cell_angle_alpha  80.50880
_cell_angle_beta   99.49120
_cell_angle_gamma  90.31719
_cell_volume       211.90345
_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 0.17616 0.17616 0.25000 1.00000
  U2 U 0.82384 0.82384 0.75000 1.00000
  Hg1 Hg 0.56825 0.56825 0.25000 1.00000
  Hg2 Hg 0.43175 0.43175 0.75000 1.00000
  H1 H 0.50829 0.91820 0.38675 1.00000
  H2 H 0.91820 0.50829 0.11325 1.00000
  H3 H 0.49171 0.08180 0.61325 1.00000
  H4 H 0.08180 0.49171 0.88675 1.00000
  H5 H 0.88138 0.14906 0.48742 1.00000
  H6 H 0.14906 0.88138 0.01258 1.00000
  H7 H 0.11862 0.85094 0.51258 1.00000
  H8 H 0.85094 0.11862 0.98742 1.00000
  H9 H 0.53688 0.25286 0.19246 1.00000
  H10 H 0.25286 0.53688 0.30754 1.00000
  H11 H 0.46312 0.74714 0.80754 1.00000
  H12 H 0.74714 0.46312 0.69246 1.00000
  Pd1 Pd 0.98713 0.31932 0.70009 1.00000
  Pd2 Pd 0.31932 0.98713 0.79991 1.00000
  Pd3 Pd 0.01287 0.68068 0.29991 1.00000
  Pd4 Pd 0.68068 0.01287 0.20009 1.00000
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