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Ho6CuRh5

Alexandria ALEX

Alex-ID: agm065779341 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ho6CuRh5
Alex-ID
agm065779341
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
240.12
ų
晶胞参数 a
7.6786
Å
晶胞参数 b
7.6786
Å
晶胞参数 c
8.4086
Å
α 角
56.44
°
β 角
56.44
°
γ 角
36.56
°

组成

元素组成（原子分数）
组成信息
化学式
Ho6CuRh5
Ho
6.00 · 50.0%
Cu
1.00 · 8.3%
Rh
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7987
eV/atom
校正后总能量
-77.9722
eV
原始总能量
-77.9722
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0765
eV
费米能级态密度
5.9784
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_258_spg1

分解产物

Ho6CuRh5

计算时间

2024-11-09 17:33:48.929820

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: agm065779341).

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 agm065779341
data_agm065779341
_cell_length_a     7.67863
_cell_length_b     7.67863
_cell_length_c     8.40860
_cell_angle_alpha  56.44459
_cell_angle_beta   56.44459
_cell_angle_gamma  36.55989
_cell_volume       240.12482
_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 0.91581 0.91581 0.91873 1.00000
  Ho2 Ho 0.41553 0.41553 0.41519 1.00000
  Ho3 Ho 0.74929 0.74929 0.75166 1.00000
  Ho4 Ho 0.25071 0.25071 0.24834 1.00000
  Ho5 Ho 0.58447 0.58447 0.58481 1.00000
  Ho6 Ho 0.08419 0.08419 0.08127 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83389 0.83389 0.33245 1.00000
  Rh2 Rh 0.66500 0.66500 0.16897 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.33500 0.33500 0.83103 1.00000
  Rh5 Rh 0.16611 0.16611 0.66755 1.00000
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