U(HO2)2

Alexandria ALEX

Alex-ID: agm005236124 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

U(HO2)2

Alex-ID

agm005236124

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

358.92

Å³

晶胞参数 a

5.8886

晶胞参数 b

6.1564

晶胞参数 c

9.9004

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

U(HO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0464

eV/atom

形成能

-2.6172

eV/atom

校正后总能量

-223.6827

原始总能量

-212.4461

电子结构

间接带隙

2.4786

直接带隙

2.4786

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2438_spg61

分解产物

UO3 H2O

计算时间

2023-05-11 07:01:32.783302

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: agm005236124).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005236124
data_agm005236124
_cell_length_a     5.88862
_cell_length_b     6.15642
_cell_length_c     9.90041
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.91762
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.50000 0.50000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  U4 U 0.50000 0.00000 0.50000 1.00000
  H1 H 0.15749 0.34006 0.17205 1.00000
  H2 H 0.65749 0.15994 0.82795 1.00000
  H3 H 0.84251 0.84006 0.32795 1.00000
  H4 H 0.34251 0.65994 0.67205 1.00000
  H5 H 0.84251 0.65994 0.82795 1.00000
  H6 H 0.34251 0.84006 0.17205 1.00000
  H7 H 0.15749 0.15994 0.67205 1.00000
  H8 H 0.65749 0.34006 0.32795 1.00000
  O1 O 0.12874 0.46315 0.33343 1.00000
  O2 O 0.62874 0.03685 0.66657 1.00000
  O3 O 0.87126 0.96315 0.16657 1.00000
  O4 O 0.37126 0.53685 0.83343 1.00000
  O5 O 0.87126 0.53685 0.66657 1.00000
  O6 O 0.37126 0.96315 0.33343 1.00000
  O7 O 0.12874 0.03685 0.83343 1.00000
  O8 O 0.62874 0.46315 0.16657 1.00000
  O9 O 0.18683 0.30100 0.07598 1.00000
  O10 O 0.68683 0.19900 0.92402 1.00000
  O11 O 0.81317 0.80100 0.42402 1.00000
  O12 O 0.31317 0.69900 0.57598 1.00000
  O13 O 0.81317 0.69900 0.92402 1.00000
  O14 O 0.31317 0.80100 0.07598 1.00000
  O15 O 0.18683 0.19900 0.57598 1.00000
  O16 O 0.68683 0.30100 0.42402 1.00000

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