导航

HEAS Data Platform · 材料科学计算数据库

ScH5Ru

Alexandria ALEX

Alex-ID: agm007355839 · 空间群: C2/m (#12)

基础信息

化学式
ScH5Ru
Alex-ID
agm007355839
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
53.61
ų
晶胞参数 a
3.4119
Å
晶胞参数 b
4.1985
Å
晶胞参数 c
4.7290
Å
α 角
62.39
°
β 角
68.88
°
γ 角
66.06
°

组成

元素组成(原子分数)
组成信息
化学式
ScH5Ru
Sc
1.00 · 14.3%
H
5.00 · 71.4%
Ru
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0991
eV/atom
形成能
-0.3436
eV/atom
校正后总能量
-34.2113
eV
原始总能量
-34.2113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.9355
eV
费米能级态密度
0.6165
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_16_spg71

分解产物

ScH5Ru

计算时间

2025-04-18 02:15:43

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: agm007355839).

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 agm007355839
data_agm007355839
_cell_length_a     3.41186
_cell_length_b     4.19853
_cell_length_c     4.72899
_cell_angle_alpha  62.39308
_cell_angle_beta   68.88356
_cell_angle_gamma  66.05692
_cell_volume       53.60912
_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
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  H1 H 0.14344 0.52571 0.18719 1.00000
  H2 H 0.18898 0.01073 0.61209 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.81102 0.98927 0.38791 1.00000
  H5 H 0.85656 0.47429 0.81281 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
获取直接链接