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Co2(PtRh)5

Alexandria ALEX

Alex-ID: agm005662972 · 空间群: C2/m (#12)

基础信息

化学式
Co2(PtRh)5
Alex-ID
agm005662972
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
172.69
ų
晶胞参数 a
3.8552
Å
晶胞参数 b
6.1042
Å
晶胞参数 c
8.2065
Å
α 角
72.54
°
β 角
76.41
°
γ 角
71.59
°

组成

元素组成(原子分数)
组成信息
化学式
Co2(PtRh)5
Co
2.00 · 16.7%
Pt
5.00 · 41.7%
Rh
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0377
eV/atom
形成能
-0.0112
eV/atom
校正后总能量
-81.5797
eV
原始总能量
-81.5797
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
16.6323
总磁矩
6.9172
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

PtRh6 PtRh2 CoPt2

计算时间

2023-06-18 21:47:45.719469

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: agm005662972).

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 agm005662972
data_agm005662972
_cell_length_a     3.85522
_cell_length_b     6.10417
_cell_length_c     8.20648
_cell_angle_alpha  72.53639
_cell_angle_beta   76.41495
_cell_angle_gamma  71.59176
_cell_volume       172.68692
_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 0.91539 0.41907 0.75016 1.00000
  Co2 Co 0.08461 0.58093 0.24984 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.33321 0.33424 0.99935 1.00000
  Pt3 Pt 0.41929 0.90962 0.25180 1.00000
  Pt4 Pt 0.58071 0.09038 0.74820 1.00000
  Pt5 Pt 0.66679 0.66576 0.00065 1.00000
  Rh1 Rh 0.83306 0.83186 0.50202 1.00000
  Rh2 Rh 0.25569 0.74221 0.74640 1.00000
  Rh3 Rh 0.74431 0.25779 0.25360 1.00000
  Rh4 Rh 0.16694 0.16814 0.49798 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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