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Ho4CoRu

Alexandria ALEX

Alex-ID: agm005803239 · 空间群: C2/c (#15)

基础信息

化学式
Ho4CoRu
Alex-ID
agm005803239
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
284.93
ų
晶胞参数 a
6.0879
Å
晶胞参数 b
7.8004
Å
晶胞参数 c
7.8004
Å
α 角
111.64
°
β 角
108.39
°
γ 角
108.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ho4CoRu
Ho
8.00 · 66.7%
Co
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0311
eV/atom
形成能
-0.2735
eV/atom
校正后总能量
-72.7089
eV
原始总能量
-72.7089
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0161
eV
费米能级态密度
10.5695
总磁矩
-0.0007
μB

其他信息

原型 ID

ABC4_1356_spg15

分解产物

Ho5Co2Ru Ho5Co2 Ho5Ru2

计算时间

2023-07-28 02:09:55.150003

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: agm005803239).

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 agm005803239
data_agm005803239
_cell_length_a     6.08792
_cell_length_b     7.80040
_cell_length_c     7.80040
_cell_angle_alpha  111.63906
_cell_angle_beta   108.38620
_cell_angle_gamma  108.38621
_cell_volume       284.93102
_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 0.77204 0.63722 0.76073 1.00000
  Ho2 Ho 0.09938 0.95201 0.30961 1.00000
  Ho3 Ho 0.72796 0.23927 0.36278 1.00000
  Ho4 Ho 0.40062 0.69039 0.04799 1.00000
  Ho5 Ho 0.59938 0.30961 0.95201 1.00000
  Ho6 Ho 0.27204 0.76073 0.63722 1.00000
  Ho7 Ho 0.90062 0.04799 0.69039 1.00000
  Ho8 Ho 0.22796 0.36278 0.23927 1.00000
  Co1 Co 0.25000 0.99994 0.00006 1.00000
  Co2 Co 0.75000 0.00006 0.99994 1.00000
  Ru1 Ru 0.75000 0.63515 0.36485 1.00000
  Ru2 Ru 0.25000 0.36485 0.63515 1.00000
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