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HoSc2Ru

Alexandria ALEX

Alex-ID: agm003621082 · 空间群: Pnma (#62)

基础信息

化学式
HoSc2Ru
Alex-ID
agm003621082
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
364.90
ų
晶胞参数 a
5.9629
Å
晶胞参数 b
7.1582
Å
晶胞参数 c
8.5489
Å
α 角
90.00
°
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
HoSc2Ru
Ho
4.00 · 25.0%
Sc
8.00 · 50.0%
Ru
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0166
eV/atom
形成能
-0.3512
eV/atom
校正后总能量
-111.6893
eV
原始总能量
-111.6893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
17.0719
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_6950_spg62

分解产物

Ho3Ru Sc11Ru4 Ho

计算时间

2022-04-15 00:42:45.070561

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: agm003621082).

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 agm003621082
data_agm003621082
_cell_length_a     5.96293
_cell_length_b     7.15816
_cell_length_c     8.54889
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.89701
_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 0.62301 0.53594 0.25000 1.00000
  Ho2 Ho 0.87699 0.03594 0.25000 1.00000
  Ho3 Ho 0.37699 0.46406 0.75000 1.00000
  Ho4 Ho 0.12301 0.96406 0.75000 1.00000
  Sc1 Sc 0.15705 0.67477 0.06360 1.00000
  Sc2 Sc 0.34295 0.17477 0.43640 1.00000
  Sc3 Sc 0.84295 0.32523 0.56360 1.00000
  Sc4 Sc 0.65705 0.82523 0.93640 1.00000
  Sc5 Sc 0.84295 0.32523 0.93640 1.00000
  Sc6 Sc 0.65705 0.82523 0.56360 1.00000
  Sc7 Sc 0.15705 0.67477 0.43640 1.00000
  Sc8 Sc 0.34295 0.17477 0.06360 1.00000
  Ru1 Ru 0.06186 0.38336 0.25000 1.00000
  Ru2 Ru 0.43814 0.88336 0.25000 1.00000
  Ru3 Ru 0.93814 0.61664 0.75000 1.00000
  Ru4 Ru 0.56186 0.11664 0.75000 1.00000
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