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UHg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007708325 · 空间群: C2/c (#15)

基础信息

化学式
UHg(H3Pd)2
Alex-ID
agm007708325
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
207.24
ų
晶胞参数 a
6.4962
Å
晶胞参数 b
6.4962
Å
晶胞参数 c
6.6232
Å
α 角
61.60
°
β 角
118.40
°
γ 角
116.60
°

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
0.1587
eV/atom
形成能
-0.0863
eV/atom
校正后总能量
-84.6714
eV
原始总能量
-84.6714
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
15.4777
总磁矩
5.4373
μB

其他信息

原型 ID

ABC2D6_641_spg15

分解产物

UHgPd6 U4H15 H4Pd HgH4

计算时间

2025-05-27 20:00:59

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: agm007708325).

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 agm007708325
data_agm007708325
_cell_length_a     6.49624
_cell_length_b     6.49624
_cell_length_c     6.62318
_cell_angle_alpha  61.60435
_cell_angle_beta   118.39565
_cell_angle_gamma  116.59670
_cell_volume       207.23961
_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 0.68182 0.68182 0.75000 1.00000
  U2 U 0.31818 0.31818 0.25000 1.00000
  Hg1 Hg 0.16080 0.16080 0.75000 1.00000
  Hg2 Hg 0.83920 0.83920 0.25000 1.00000
  H1 H 0.53276 0.90062 0.83366 1.00000
  H2 H 0.90062 0.53276 0.66634 1.00000
  H3 H 0.46724 0.09938 0.16634 1.00000
  H4 H 0.09938 0.46724 0.33366 1.00000
  H5 H 0.85786 0.31928 0.02081 1.00000
  H6 H 0.31928 0.85786 0.47919 1.00000
  H7 H 0.14214 0.68072 0.97919 1.00000
  H8 H 0.68072 0.14214 0.52081 1.00000
  H9 H 0.49148 0.34100 0.63785 1.00000
  H10 H 0.34100 0.49148 0.86215 1.00000
  H11 H 0.50852 0.65900 0.36215 1.00000
  H12 H 0.65900 0.50852 0.13785 1.00000
  Pd1 Pd 0.79406 0.25383 0.27746 1.00000
  Pd2 Pd 0.25383 0.79406 0.22254 1.00000
  Pd3 Pd 0.20594 0.74617 0.72254 1.00000
  Pd4 Pd 0.74617 0.20594 0.77746 1.00000
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