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Co5(PtRh)2

Alexandria ALEX

Alex-ID: agm010022752 · 空间群: C2/m (#12)

基础信息

化学式
Co5(PtRh)2
Alex-ID
agm010022752
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
116.45
ų
晶胞参数 a
5.8575
Å
晶胞参数 b
5.8575
Å
晶胞参数 c
5.8742
Å
α 角
72.76
°
β 角
72.76
°
γ 角
37.47
°

组成

元素组成(原子分数)
组成信息
化学式
Co5(PtRh)2
Co
5.00 · 55.6%
Pt
2.00 · 22.2%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
-0.0025
eV/atom
校正后总能量
-62.5199
eV
原始总能量
-62.5199
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
11.3166
总磁矩
11.2739
μB

其他信息

原型 ID

A2B2C5_1064_spg12

分解产物

Co3Pt CoPt2 Rh

计算时间

2024-03-24 22:45:59.574775

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: agm010022752).

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 agm010022752
data_agm010022752
_cell_length_a     5.85755
_cell_length_b     5.85755
_cell_length_c     5.87418
_cell_angle_alpha  72.75849
_cell_angle_beta   72.75849
_cell_angle_gamma  37.47019
_cell_volume       116.45146
_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
  Co1 Co 0.33093 0.33093 0.99670 1.00000
  Co2 Co 0.66907 0.66907 0.00330 1.00000
  Co3 Co 0.22115 0.22115 0.67988 1.00000
  Co4 Co 0.77885 0.77885 0.32012 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.43918 0.43918 0.32237 1.00000
  Pt2 Pt 0.56082 0.56082 0.67763 1.00000
  Rh1 Rh 0.12068 0.12068 0.32075 1.00000
  Rh2 Rh 0.87932 0.87932 0.67925 1.00000
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