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U2HRu4

Alexandria ALEX

Alex-ID: agm007283397 · 空间群: Cmmm (#65)

基础信息

化学式
U2HRu4
Alex-ID
agm007283397
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
102.33
ų
晶胞参数 a
6.6168
Å
晶胞参数 b
6.6168
Å
晶胞参数 c
4.0549
Å
α 角
90.00
°
β 角
90.00
°
γ 角
144.80
°

组成

元素组成(原子分数)
组成信息
化学式
U2HRu4
U
2.00 · 28.6%
H
1.00 · 14.3%
Ru
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0682
eV/atom
形成能
-0.2629
eV/atom
校正后总能量
-64.7599
eV
原始总能量
-64.7599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
7.1457
总磁矩
-0.3575
μB

其他信息

原型 ID

AB2C4_4666_spg8

分解产物

U4HRu12 UH3 URu2

计算时间

2025-06-22 13:46:38

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: agm007283397).

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 agm007283397
data_agm007283397
_cell_length_a     6.61681
_cell_length_b     6.61681
_cell_length_c     4.05488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.80186
_cell_volume       102.33020
_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 0.15721 0.84279 0.50000 1.00000
  U2 U 0.84279 0.15721 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  Ru3 Ru 0.33633 0.66367 0.00000 1.00000
  Ru4 Ru 0.66367 0.33633 0.00000 1.00000
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