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UAl2ZnH6

Alexandria ALEX

Alex-ID: agm007458053 · 空间群: C2/c (#15)

基础信息

化学式
UAl2ZnH6
Alex-ID
agm007458053
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
189.69
ų
晶胞参数 a
6.1129
Å
晶胞参数 b
6.1129
Å
晶胞参数 c
5.6647
Å
α 角
82.75
°
β 角
82.75
°
γ 角
113.00
°

组成

元素组成(原子分数)
组成信息
化学式
UAl2ZnH6
U
2.00 · 10.0%
Al
4.00 · 20.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1418
eV/atom
形成能
-0.0631
eV/atom
校正后总能量
-80.2531
eV
原始总能量
-80.2531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0113
eV
费米能级态密度
10.5753
总磁矩
2.9775
μB

其他信息

原型 ID

ABC2D6_494_spg15

分解产物

Al6Zn Al3Zn4 AlH3 UH3

计算时间

2024-02-08 09:22:08

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: agm007458053).

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 agm007458053
data_agm007458053
_cell_length_a     6.11294
_cell_length_b     6.11294
_cell_length_c     5.66468
_cell_angle_alpha  82.74752
_cell_angle_beta   82.74752
_cell_angle_gamma  112.99665
_cell_volume       189.69050
_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 0.19533 0.80467 0.75000 1.00000
  U2 U 0.80467 0.19533 0.25000 1.00000
  Al1 Al 0.89041 0.71869 0.32521 1.00000
  Al2 Al 0.28131 0.10959 0.17479 1.00000
  Al3 Al 0.10959 0.28131 0.67479 1.00000
  Al4 Al 0.71869 0.89041 0.82521 1.00000
  Zn1 Zn 0.68510 0.31490 0.75000 1.00000
  Zn2 Zn 0.31490 0.68510 0.25000 1.00000
  H1 H 0.58250 0.90220 0.56451 1.00000
  H2 H 0.09780 0.41750 0.93549 1.00000
  H3 H 0.41750 0.09780 0.43549 1.00000
  H4 H 0.90220 0.58250 0.06451 1.00000
  H5 H 0.81482 0.67245 0.71637 1.00000
  H6 H 0.32755 0.18518 0.78363 1.00000
  H7 H 0.18518 0.32755 0.28363 1.00000
  H8 H 0.67245 0.81482 0.21637 1.00000
  H9 H 0.42880 0.66122 0.91304 1.00000
  H10 H 0.33878 0.57120 0.58696 1.00000
  H11 H 0.57120 0.33878 0.08696 1.00000
  H12 H 0.66122 0.42880 0.41304 1.00000
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