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U2(H3I)3

Alexandria ALEX

Alex-ID: agm006200978 · 空间群: C2/m (#12)

基础信息

化学式
U2(H3I)3
Alex-ID
agm006200978
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
251.98
ų
晶胞参数 a
6.5656
Å
晶胞参数 b
4.8369
Å
晶胞参数 c
8.5684
Å
α 角
89.96
°
β 角
94.64
°
γ 角
111.64
°

组成

元素组成(原子分数)
组成信息
化学式
U2(H3I)3
U
2.00 · 14.3%
I
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.3073
eV/atom
形成能
-0.0962
eV/atom
校正后总能量
-57.7306
eV
原始总能量
-57.7306
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
13.3483
总磁矩
4.0000
μB

其他信息

原型 ID

A2B3C9_829_spg12

分解产物

H9I U4H15 U(HI)2

计算时间

2024-02-07 08:35:38

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: agm006200978).

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 agm006200978
data_agm006200978
_cell_length_a     6.56557
_cell_length_b     4.83692
_cell_length_c     8.56839
_cell_angle_alpha  89.96213
_cell_angle_beta   94.64059
_cell_angle_gamma  111.63541
_cell_volume       251.98322
_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 0.27147 0.63586 0.86570 1.00000
  U2 U 0.72853 0.36414 0.13430 1.00000
  I1 I 0.69030 0.84486 0.36631 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.30970 0.15514 0.63369 1.00000
  H1 H 0.10662 0.63213 0.30525 1.00000
  H2 H 0.10524 0.47305 0.30684 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.89476 0.52695 0.69316 1.00000
  H5 H 0.56389 0.78221 0.77776 1.00000
  H6 H 0.43611 0.21779 0.22224 1.00000
  H7 H 0.89338 0.36787 0.69475 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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