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Ho2PuRu3

Alexandria ALEX

Alex-ID: agm017194178 · 空间群: Cmmm (#65)

基础信息

化学式
Ho2PuRu3
Alex-ID
agm017194178
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
116.13
ų
晶胞参数 a
3.3743
Å
晶胞参数 b
4.8105
Å
晶胞参数 c
7.5434
Å
α 角
108.48
°
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
Ho2PuRu3
Ho
2.00 · 33.3%
Pu
1.00 · 16.7%
Ru
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0618
eV/atom
形成能
-0.3167
eV/atom
校正后总能量
-53.2164
eV
原始总能量
-53.2164
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
6.9738
总磁矩
-3.7471
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

Ho2PuRu3

计算时间

2025-04-14 06:45:31

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: agm017194178).

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 agm017194178
data_agm017194178
_cell_length_a     3.37433
_cell_length_b     4.81052
_cell_length_c     7.54344
_cell_angle_alpha  108.48478
_cell_angle_beta   90.00414
_cell_angle_gamma  89.99565
_cell_volume       116.12991
_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
  Ho1 Ho 0.49986 0.66832 0.33679 1.00000
  Ho2 Ho 0.50014 0.33168 0.66321 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.50000 0.00000 1.00000
  Ru2 Ru 0.99990 0.15659 0.31330 1.00000
  Ru3 Ru 0.00010 0.84341 0.68670 1.00000
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