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UAl(FeH4)2

Alexandria ALEX

Alex-ID: agm007451379 · 空间群: P-1 (#2)

基础信息

化学式
UAl(FeH4)2
Alex-ID
agm007451379
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
84.42
ų
晶胞参数 a
4.1554
Å
晶胞参数 b
4.2027
Å
晶胞参数 c
6.0161
Å
α 角
69.39
°
β 角
69.87
°
γ 角
61.50
°

组成

元素组成(原子分数)
组成信息
化学式
UAl(FeH4)2
U
1.00 · 8.3%
Al
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0370
eV/atom
形成能
-0.2030
eV/atom
校正后总能量
-60.3127
eV
原始总能量
-60.3126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
6.6085
总磁矩
3.0232
μB

其他信息

原型 ID

ABC2D8_38_spg12

分解产物

AlFe UFeH6 AlFeH3

计算时间

2024-10-22 02:05:52.630091

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: agm007451379).

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 agm007451379
data_agm007451379
_cell_length_a     4.15539
_cell_length_b     4.20270
_cell_length_c     6.01609
_cell_angle_alpha  69.38705
_cell_angle_beta   69.87282
_cell_angle_gamma  61.49946
_cell_volume       84.41628
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.29164 0.29066 0.13276 1.00000
  Fe2 Fe 0.70836 0.70934 0.86724 1.00000
  H1 H 0.94764 0.44409 0.68015 1.00000
  H2 H 0.57489 0.48052 0.12709 1.00000
  H3 H 0.05236 0.55591 0.31985 1.00000
  H4 H 0.42511 0.51948 0.87291 1.00000
  H5 H 0.55001 0.04657 0.32671 1.00000
  H6 H 0.44999 0.95343 0.67329 1.00000
  H7 H 0.05729 0.05455 0.30430 1.00000
  H8 H 0.94271 0.94545 0.69570 1.00000
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