UH6

Alexandria ALEX

Alex-ID: agm097446865 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

UH6

Alex-ID

agm097446865

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

196.06

Å³

晶胞参数 a

5.9115

晶胞参数 b

6.3050

晶胞参数 c

5.8600

α 角

72.70

β 角

74.85

γ 角

73.35

组成

元素组成（原子分数）

组成信息

化学式

UH6

4.00 · 14.3%

24.00 · 85.7%

能量与稳定性

凸包上方能量

0.0886

eV/atom

形成能

-0.1389

eV/atom

校正后总能量

-126.7964

原始总能量

-126.7964

电子结构

间接带隙

0.0000

直接带隙

0.0093

费米能级态密度

14.8784

总磁矩

8.0030

μB

其他信息

原型 ID

AB6_677_spg1

分解产物

U4H15 H2

计算时间

2025-05-28 22:48:31

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: agm097446865).

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 agm097446865
data_agm097446865
_cell_length_a     5.91151
_cell_length_b     6.30503
_cell_length_c     5.86004
_cell_angle_alpha  72.69824
_cell_angle_beta   74.85347
_cell_angle_gamma  73.35320
_cell_volume       196.05671
_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 0.98038 0.99321 0.82788 1.00000
  U2 U 0.62349 0.55354 0.91671 1.00000
  U3 U 0.53952 0.98270 0.35384 1.00000
  U4 U 0.14262 0.54212 0.46746 1.00000
  H1 H 0.96957 0.65712 0.79821 1.00000
  H2 H 0.37599 0.34703 0.20019 1.00000
  H3 H 0.79130 0.20216 0.12555 1.00000
  H4 H 0.19251 0.86730 0.49901 1.00000
  H5 H 0.91270 0.43438 0.24785 1.00000
  H6 H 0.23062 0.68647 0.06173 1.00000
  H7 H 0.68854 0.89940 0.70725 1.00000
  H8 H 0.19612 0.17874 0.51593 1.00000
  H9 H 0.48129 0.65436 0.28705 1.00000
  H10 H 0.83588 0.34653 0.63648 1.00000
  H11 H 0.38217 0.87354 0.74394 1.00000
  H12 H 0.69858 0.82000 0.04529 1.00000
  H13 H 0.35902 0.53267 0.72312 1.00000
  H14 H 0.74131 0.65326 0.52480 1.00000
  H15 H 0.92984 0.85415 0.24038 1.00000
  H16 H 0.59391 0.18377 0.94226 1.00000
  H17 H 0.04171 0.32872 0.83758 1.00000
  H18 H 0.99752 0.49155 0.13255 1.00000
  H19 H 0.23426 0.00746 0.13669 1.00000
  H20 H 0.27825 0.11718 0.04926 1.00000
  H21 H 0.52718 0.31678 0.45778 1.00000
  H22 H 0.47539 0.25380 0.59969 1.00000
  H23 H 0.87121 0.17509 0.47184 1.00000
  H24 H 0.90914 0.04698 0.44968 1.00000

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