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UZn17Ru

Alexandria ALEX

Alex-ID: agm005753430 · 空间群: R3m (#160)

基础信息

化学式
UZn17Ru
Alex-ID
agm005753430
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
309.39
ų
晶胞参数 a
6.8005
Å
晶胞参数 b
6.8005
Å
晶胞参数 c
6.8005
Å
α 角
83.82
°
β 角
83.82
°
γ 角
83.82
°

组成

元素组成(原子分数)
组成信息
化学式
UZn17Ru
U
1.00 · 5.3%
Zn
17.00 · 89.5%
Ru
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0770
eV/atom
形成能
-0.0023
eV/atom
校正后总能量
-42.3374
eV
原始总能量
-42.3374
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
9.3237
总磁矩
1.4654
μB

其他信息

原型 ID

ABC17_2_spg160

分解产物

UZn12 U(Zn10Ru)2 Zn

计算时间

2023-07-11 18:36:47.429991

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: agm005753430).

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 agm005753430
data_agm005753430
_cell_length_a     6.80054
_cell_length_b     6.80055
_cell_length_c     6.80054
_cell_angle_alpha  83.81697
_cell_angle_beta   83.81701
_cell_angle_gamma  83.81700
_cell_volume       309.38606
_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 0.63988 0.63988 0.63988 1.00000
  Zn1 Zn 0.32118 0.03130 0.63444 1.00000
  Zn2 Zn 0.63445 0.32118 0.03130 1.00000
  Zn3 Zn 0.03130 0.63444 0.32118 1.00000
  Zn4 Zn 0.32118 0.63444 0.03130 1.00000
  Zn5 Zn 0.03130 0.32118 0.63444 1.00000
  Zn6 Zn 0.63445 0.03130 0.32118 1.00000
  Zn7 Zn 0.32893 0.83867 0.32893 1.00000
  Zn8 Zn 0.32893 0.32893 0.83867 1.00000
  Zn9 Zn 0.83867 0.32893 0.32893 1.00000
  Zn10 Zn 0.67144 0.16282 0.67144 1.00000
  Zn11 Zn 0.67144 0.67144 0.16282 1.00000
  Zn12 Zn 0.16282 0.67144 0.67144 1.00000
  Zn13 Zn 0.97526 0.48832 0.97526 1.00000
  Zn14 Zn 0.97526 0.97526 0.48832 1.00000
  Zn15 Zn 0.48832 0.97526 0.97526 1.00000
  Zn16 Zn 0.88842 0.88842 0.88842 1.00000
  Zn17 Zn 0.09825 0.09825 0.09825 1.00000
  Ru1 Ru 0.45852 0.45852 0.45852 1.00000
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