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UH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006470528 · 空间群: Imm2 (#44)

基础信息

化学式
UH7(RuAu)2
Alex-ID
agm006470528
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
111.72
ų
晶胞参数 a
9.2021
Å
晶胞参数 b
9.2021
Å
晶胞参数 c
9.2021
Å
α 角
157.72
°
β 角
157.76
°
γ 角
31.68
°

组成

元素组成(原子分数)
组成信息
化学式
UH7(RuAu)2
U
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1241
eV/atom
形成能
-0.0403
eV/atom
校正后总能量
-59.5562
eV
原始总能量
-59.5562
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
4.4474
总磁矩
1.2659
μB

其他信息

原型 ID

AB2C2D7_201_spg12

分解产物

H6Au UH6Ru Au Ru

计算时间

2024-03-04 03:25:13.572521

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: agm006470528).

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 agm006470528
data_agm006470528
_cell_length_a     9.20205
_cell_length_b     9.20205
_cell_length_c     9.20205
_cell_angle_alpha  157.72208
_cell_angle_beta   157.76021
_cell_angle_gamma  31.68334
_cell_volume       111.71952
_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 0.12620 0.00000 0.12620 1.00000
  H1 H 0.18161 0.58459 0.59703 1.00000
  H2 H 0.24321 0.29889 0.94432 1.00000
  H3 H 0.53895 0.91440 0.62455 1.00000
  H4 H 0.01244 0.41541 0.59703 1.00000
  H5 H 0.64543 0.70111 0.94432 1.00000
  H6 H 0.71015 0.08560 0.62455 1.00000
  H7 H 0.61547 0.50000 0.11547 1.00000
  Ru1 Ru 0.70508 0.60623 0.09885 1.00000
  Ru2 Ru 0.49262 0.39377 0.09885 1.00000
  Au1 Au 0.91693 0.80236 0.11457 1.00000
  Au2 Au 0.31221 0.19764 0.11457 1.00000
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