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Ho3ScRh3

Alexandria ALEX

Alex-ID: agm003545489 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ho3ScRh3
Alex-ID
agm003545489
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
302.73
ų
晶胞参数 a
6.8025
Å
晶胞参数 b
6.8025
Å
晶胞参数 c
6.5498
Å
α 角
90.00
°
β 角
90.00
°
γ 角
87.25
°

组成

元素组成（原子分数）
组成信息
化学式
Ho3ScRh3
Ho
6.00 · 42.9%
Sc
2.00 · 14.3%
Rh
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1008
eV/atom
形成能
-0.7587
eV/atom
校正后总能量
-94.8649
eV
原始总能量
-94.8649
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
6.6779
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_294_spg65

分解产物

Ho5Rh3 Ho5ScRh6 ScRh

计算时间

2022-04-04 08:02:29.881126

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: agm003545489).

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 agm003545489
data_agm003545489
_cell_length_a     6.80246
_cell_length_b     6.80246
_cell_length_c     6.54981
_cell_angle_alpha  89.99928
_cell_angle_beta   89.99928
_cell_angle_gamma  87.24677
_cell_volume       302.73281
_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 0.75092 0.75092 0.50001 1.00000
  Ho2 Ho 0.24578 0.75422 0.50000 1.00000
  Ho3 Ho 0.75422 0.24578 0.50000 1.00000
  Ho4 Ho 0.27322 0.72678 0.00000 1.00000
  Ho5 Ho 0.72678 0.27322 0.00000 1.00000
  Ho6 Ho 0.24908 0.24908 0.49999 1.00000
  Sc1 Sc 0.77915 0.77915 0.00002 1.00000
  Sc2 Sc 0.22085 0.22085 0.99998 1.00000
  Rh1 Rh 0.00001 0.00001 0.24572 1.00000
  Rh2 Rh 1.00000 0.50001 0.75913 1.00000
  Rh3 Rh 0.50001 1.00000 0.75913 1.00000
  Rh4 Rh 0.00000 0.49999 0.24087 1.00000
  Rh5 Rh 0.49999 0.00000 0.24087 1.00000
  Rh6 Rh 0.99999 0.99999 0.75428 1.00000
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