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U13Ru2

Alexandria ALEX

Alex-ID: agm007773159 · 空间群: P-1 (#2)

基础信息

化学式
U13Ru2
Alex-ID
agm007773159
元素数
2
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
299.77
ų
晶胞参数 a
5.1205
Å
晶胞参数 b
7.8314
Å
晶胞参数 c
7.6742
Å
α 角
92.30
°
β 角
78.65
°
γ 角
96.44
°

组成

元素组成(原子分数)
组成信息
化学式
U13Ru2
U
13.00 · 86.7%
Ru
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.1818
eV/atom
形成能
0.0938
eV/atom
校正后总能量
-163.8909
eV
原始总能量
-163.8909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
36.1897
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_80_spg2

分解产物

U4Ru U

计算时间

2024-09-13 13:00:36.312962

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: agm007773159).

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 agm007773159
data_agm007773159
_cell_length_a     5.12046
_cell_length_b     7.83143
_cell_length_c     7.67422
_cell_angle_alpha  92.29943
_cell_angle_beta   78.65119
_cell_angle_gamma  96.43507
_cell_volume       299.77050
_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 0.49354 0.94439 0.82554 1.00000
  U2 U 0.50646 0.05561 0.17446 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.59903 0.40306 0.21188 1.00000
  U5 U 0.40097 0.59694 0.78812 1.00000
  U6 U 0.20959 0.34426 0.02490 1.00000
  U7 U 0.79041 0.65574 0.97510 1.00000
  U8 U 0.79477 0.60067 0.52444 1.00000
  U9 U 0.20523 0.39933 0.47556 1.00000
  U10 U 0.95874 0.10711 0.38409 1.00000
  U11 U 0.04126 0.89289 0.61591 1.00000
  U12 U 0.50563 0.20044 0.60339 1.00000
  U13 U 0.49437 0.79956 0.39661 1.00000
  Ru1 Ru 0.83883 0.30206 0.81788 1.00000
  Ru2 Ru 0.16117 0.69794 0.18212 1.00000
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