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UAl2H3

Alexandria ALEX

Alex-ID: agm007374064 · 空间群: C2/c (#15)

基础信息

化学式
UAl2H3
Alex-ID
agm007374064
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
138.35
ų
晶胞参数 a
5.8987
Å
晶胞参数 b
5.8987
Å
晶胞参数 c
4.4115
Å
α 角
71.93
°
β 角
71.93
°
γ 角
80.64
°

组成

元素组成(原子分数)
组成信息
化学式
UAl2H3
U
2.00 · 16.7%
Al
4.00 · 33.3%
H
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1386
eV/atom
形成能
-0.1105
eV/atom
校正后总能量
-58.3230
eV
原始总能量
-58.3230
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
11.6844
总磁矩
4.8076
μB

其他信息

原型 ID

AB2C3_1271_spg15

分解产物

Al UH3

计算时间

2024-10-15 10:08:59.510531

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: agm007374064).

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 agm007374064
data_agm007374064
_cell_length_a     5.89874
_cell_length_b     5.89874
_cell_length_c     4.41155
_cell_angle_alpha  71.92759
_cell_angle_beta   71.92759
_cell_angle_gamma  80.63907
_cell_volume       138.35312
_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 0.71348 0.28652 0.25000 1.00000
  U2 U 0.28652 0.71348 0.75000 1.00000
  Al1 Al 0.10941 0.28199 0.58937 1.00000
  Al2 Al 0.28199 0.10941 0.08937 1.00000
  Al3 Al 0.89059 0.71801 0.41063 1.00000
  Al4 Al 0.71801 0.89059 0.91063 1.00000
  H1 H 0.77869 0.22131 0.75000 1.00000
  H2 H 0.37011 0.43697 0.49220 1.00000
  H3 H 0.43697 0.37011 0.99220 1.00000
  H4 H 0.56303 0.62989 0.00780 1.00000
  H5 H 0.62989 0.56303 0.50780 1.00000
  H6 H 0.22131 0.77869 0.25000 1.00000
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