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SmH6Ru5

Alexandria ALEX

Alex-ID: agm007339434 · 空间群: C2/m (#12)

基础信息

化学式
SmH6Ru5
Alex-ID
agm007339434
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
118.24
ų
晶胞参数 a
6.0228
Å
晶胞参数 b
6.0228
Å
晶胞参数 c
5.5407
Å
α 角
63.60
°
β 角
63.60
°
γ 角
41.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmH6Ru5
Sm
1.00 · 8.3%
H
6.00 · 50.0%
Ru
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.3268
eV/atom
形成能
0.0077
eV/atom
校正后总能量
-70.4489
eV
原始总能量
-70.4489
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.0583
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_30_spg12

分解产物

H8Ru3 SmH5Ru Ru

计算时间

2024-03-15 23:51:09.935250

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: agm007339434).

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 agm007339434
data_agm007339434
_cell_length_a     6.02284
_cell_length_b     6.02284
_cell_length_c     5.54066
_cell_angle_alpha  63.60350
_cell_angle_beta   63.60350
_cell_angle_gamma  41.99216
_cell_volume       118.24003
_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
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  H1 H 0.40469 0.40469 0.50551 1.00000
  H2 H 0.60703 0.16448 0.95996 1.00000
  H3 H 0.16448 0.60703 0.95996 1.00000
  H4 H 0.83552 0.39297 0.04004 1.00000
  H5 H 0.39297 0.83552 0.04004 1.00000
  H6 H 0.59531 0.59531 0.49449 1.00000
  Ru1 Ru 0.31238 0.31238 0.31847 1.00000
  Ru2 Ru 0.72706 0.72706 0.15415 1.00000
  Ru3 Ru 0.00000 0.00000 0.00000 1.00000
  Ru4 Ru 0.27294 0.27294 0.84585 1.00000
  Ru5 Ru 0.68762 0.68762 0.68153 1.00000
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