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UGe2Ru3

Alexandria ALEX

Alex-ID: agm005679281 · 空间群: P6/mmm (#191)

基础信息

化学式
UGe2Ru3
Alex-ID
agm005679281
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
107.05
ų
晶胞参数 a
3.9529
Å
晶胞参数 b
5.5921
Å
晶胞参数 c
5.5921
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
UGe2Ru3
U
1.00 · 16.7%
Ge
2.00 · 33.3%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.2573
eV/atom
形成能
-0.1605
eV/atom
校正后总能量
-49.3137
eV
原始总能量
-49.3137
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.4549
总磁矩
1.4130
μB

其他信息

原型 ID

AB2C3_321_spg183

分解产物

U2GeRu5 U4Ge6Ru7 Ge3Ru2

计算时间

2023-08-18 03:32:12.662148

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: agm005679281).

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 agm005679281
data_agm005679281
_cell_length_a     3.95287
_cell_length_b     5.59206
_cell_length_c     5.59206
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.05008
_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
  Ge1 Ge 0.50000 0.33333 0.66667 1.00000
  Ge2 Ge 0.50000 0.66667 0.33333 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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