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U12HRu6

Alexandria ALEX

Alex-ID: agm006575784 · 空间群: P-1 (#2)

基础信息

化学式
U12HRu6
Alex-ID
agm006575784
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
356.40
ų
晶胞参数 a
6.6807
Å
晶胞参数 b
6.9212
Å
晶胞参数 c
8.7630
Å
α 角
62.23
°
β 角
84.53
°
γ 角
84.79
°

组成

元素组成(原子分数)
组成信息
化学式
U12HRu6
U
12.00 · 63.2%
H
1.00 · 5.3%
Ru
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2005
eV/atom
形成能
-0.0294
eV/atom
校正后总能量
-194.9112
eV
原始总能量
-194.9111
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
38.6566
总磁矩
4.2547
μB

其他信息

原型 ID

AB6C12_667_spg2

分解产物

U4Ru3 U2Ru UH3

计算时间

2024-03-04 13:00:13.842559

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: agm006575784).

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 agm006575784
data_agm006575784
_cell_length_a     6.68070
_cell_length_b     6.92123
_cell_length_c     8.76299
_cell_angle_alpha  62.23212
_cell_angle_beta   84.52551
_cell_angle_gamma  84.78894
_cell_volume       356.39791
_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 0.71618 0.07356 0.88052 1.00000
  U2 U 0.55184 0.82190 0.37019 1.00000
  U3 U 0.10703 0.62886 0.61975 1.00000
  U4 U 0.28382 0.92644 0.11948 1.00000
  U5 U 0.44816 0.17810 0.62981 1.00000
  U6 U 0.89297 0.37114 0.38025 1.00000
  U7 U 0.54916 0.24508 0.19943 1.00000
  U8 U 0.07768 0.69080 0.95730 1.00000
  U9 U 0.04828 0.22250 0.68795 1.00000
  U10 U 0.45084 0.75492 0.80057 1.00000
  U11 U 0.92232 0.30920 0.04270 1.00000
  U12 U 0.95172 0.77750 0.31205 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66737 0.52202 0.65767 1.00000
  Ru2 Ru 0.80088 0.95804 0.57841 1.00000
  Ru3 Ru 0.66256 0.67452 0.08820 1.00000
  Ru4 Ru 0.33263 0.47798 0.34233 1.00000
  Ru5 Ru 0.19912 0.04196 0.42159 1.00000
  Ru6 Ru 0.33744 0.32548 0.91180 1.00000
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