导航

HEAS Data Platform · 材料科学计算数据库

U4H8O

Alexandria ALEX

Alex-ID: agm097698697 · 空间群: P1 (#1)

基础信息

化学式
U4H8O
Alex-ID
agm097698697
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
134.95
ų
晶胞参数 a
3.6553
Å
晶胞参数 b
6.4467
Å
晶胞参数 c
6.5492
Å
α 角
115.79
°
β 角
87.05
°
γ 角
103.41
°

组成

元素组成(原子分数)
组成信息
化学式
U4H8O
U
4.00 · 30.8%
H
8.00 · 61.5%
O
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1595
eV/atom
形成能
-0.5802
eV/atom
校正后总能量
-83.5719
eV
原始总能量
-82.8696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
14.8062
总磁矩
8.5260
μB

其他信息

原型 ID

AB4C8_692_spg1

分解产物

UH3 U UO2

计算时间

2025-06-16 02:18:55

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: agm097698697).

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 agm097698697
data_agm097698697
_cell_length_a     3.65531
_cell_length_b     6.44665
_cell_length_c     6.54916
_cell_angle_alpha  115.78658
_cell_angle_beta   87.04515
_cell_angle_gamma  103.41415
_cell_volume       134.95392
_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 0.55608 0.00844 0.95177 1.00000
  U2 U 0.68610 0.52385 0.01510 1.00000
  U3 U 0.09725 0.49748 0.48168 1.00000
  U4 U 0.08000 0.09605 0.48272 1.00000
  H1 H 0.59730 0.16671 0.70304 1.00000
  H2 H 0.62129 0.62363 0.71669 1.00000
  H3 H 0.68489 0.66041 0.39515 1.00000
  H4 H 0.62085 0.18125 0.33970 1.00000
  H5 H 0.07470 0.89176 0.68898 1.00000
  H6 H 0.15947 0.44089 0.79295 1.00000
  H7 H 0.10635 0.30939 0.07525 1.00000
  H8 H 0.22051 0.70228 0.27042 1.00000
  O1 O 0.99521 0.89786 0.08656 1.00000
获取直接链接