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UAlH4

Alexandria ALEX

Alex-ID: agm007359770 · 空间群: P-1 (#2)

基础信息

化学式
UAlH4
Alex-ID
agm007359770
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
103.82
ų
晶胞参数 a
4.1176
Å
晶胞参数 b
4.5283
Å
晶胞参数 c
6.1154
Å
α 角
66.23
°
β 角
84.64
°
γ 角
89.80
°

组成

元素组成(原子分数)
组成信息
化学式
UAlH4
U
2.00 · 16.7%
Al
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1184
eV/atom
形成能
-0.1572
eV/atom
校正后总能量
-57.8721
eV
原始总能量
-57.8721
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
7.0703
总磁矩
3.1606
μB

其他信息

原型 ID

ABC4_3_spg88

分解产物

AlH3 Al UH3

计算时间

2024-10-21 19:47:19.306124

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: agm007359770).

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 agm007359770
data_agm007359770
_cell_length_a     4.11765
_cell_length_b     4.52833
_cell_length_c     6.11542
_cell_angle_alpha  66.22564
_cell_angle_beta   84.64328
_cell_angle_gamma  89.79769
_cell_volume       103.82351
_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 0.74423 0.16122 0.21621 1.00000
  U2 U 0.25577 0.83878 0.78379 1.00000
  Al1 Al 0.24075 0.62023 0.32601 1.00000
  Al2 Al 0.75925 0.37977 0.67399 1.00000
  H1 H 0.91057 0.74284 0.11752 1.00000
  H2 H 0.08943 0.25716 0.88248 1.00000
  H3 H 0.21064 0.01192 0.38063 1.00000
  H4 H 0.78936 0.98808 0.61937 1.00000
  H5 H 0.26157 0.40618 0.11342 1.00000
  H6 H 0.53143 0.72833 0.51345 1.00000
  H7 H 0.46857 0.27167 0.48655 1.00000
  H8 H 0.73843 0.59382 0.88658 1.00000
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