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UH5Au

Alexandria ALEX

Alex-ID: agm007357408 · 空间群: C2/m (#12)

基础信息

化学式
UH5Au
Alex-ID
agm007357408
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
129.17
ų
晶胞参数 a
6.5215
Å
晶胞参数 b
6.5215
Å
晶胞参数 c
6.3820
Å
α 角
65.29
°
β 角
65.29
°
γ 角
31.90
°

组成

元素组成(原子分数)
组成信息
化学式
UH5Au
U
2.00 · 14.3%
H
10.00 · 71.4%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1158
eV/atom
形成能
-0.1176
eV/atom
校正后总能量
-63.1754
eV
原始总能量
-63.1754
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
7.6901
总磁矩
4.5373
μB

其他信息

原型 ID

ABC5_241_spg8

分解产物

U4H15 H6Au Au

计算时间

2024-02-09 13:36:41

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: agm007357408).

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 agm007357408
data_agm007357408
_cell_length_a     6.52150
_cell_length_b     6.52150
_cell_length_c     6.38197
_cell_angle_alpha  65.28549
_cell_angle_beta   65.28549
_cell_angle_gamma  31.90216
_cell_volume       129.16877
_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 0.99994 0.49994 0.99998 1.00000
  U2 U 0.49994 0.99994 0.49998 1.00000
  H1 H 0.06195 0.56189 0.62116 1.00000
  H2 H 0.10693 0.60706 0.24408 1.00000
  H3 H 0.56189 0.06195 0.12116 1.00000
  H4 H 0.74985 0.25048 0.24946 1.00000
  H5 H 0.39285 0.89298 0.25580 1.00000
  H6 H 0.60706 0.10693 0.74408 1.00000
  H7 H 0.25048 0.74985 0.74946 1.00000
  H8 H 0.43800 0.93795 0.87878 1.00000
  H9 H 0.89298 0.39285 0.75580 1.00000
  H10 H 0.93795 0.43800 0.37878 1.00000
  Au1 Au 0.24964 0.75031 0.24974 1.00000
  Au2 Au 0.75031 0.24964 0.74974 1.00000
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