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U3Al2Zn7

Alexandria ALEX

Alex-ID: agm024284084 · 空间群: C2/m (#12)

基础信息

化学式
U3Al2Zn7
Alex-ID
agm024284084
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
217.15
ų
晶胞参数 a
5.2929
Å
晶胞参数 b
5.2966
Å
晶胞参数 c
9.0632
Å
α 角
75.18
°
β 角
75.18
°
γ 角
63.67
°

组成

元素组成(原子分数)
组成信息
化学式
U3Al2Zn7
U
3.00 · 25.0%
Al
2.00 · 16.7%
Zn
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1151
eV/atom
形成能
0.0306
eV/atom
校正后总能量
-49.9356
eV
原始总能量
-49.9356
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
17.7700
总磁矩
8.2612
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

UAl U2Zn17 UZn

计算时间

2025-05-15 09:52:32

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: agm024284084).

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 agm024284084
data_agm024284084
_cell_length_a     5.29292
_cell_length_b     5.29660
_cell_length_c     9.06318
_cell_angle_alpha  75.18259
_cell_angle_beta   75.17776
_cell_angle_gamma  63.66659
_cell_volume       217.14955
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.88164 0.88215 0.44235 1.00000
  U3 U 0.11836 0.11785 0.55765 1.00000
  Al1 Al 0.65421 0.65342 0.00515 1.00000
  Al2 Al 0.34579 0.34658 0.99485 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.92575 0.43515 0.24341 1.00000
  Zn3 Zn 0.43450 0.92625 0.24306 1.00000
  Zn4 Zn 0.41578 0.41597 0.25682 1.00000
  Zn5 Zn 0.07425 0.56485 0.75659 1.00000
  Zn6 Zn 0.58422 0.58403 0.74318 1.00000
  Zn7 Zn 0.56550 0.07375 0.75694 1.00000
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