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Co7(PdPt)2

Alexandria ALEX

Alex-ID: agm005570565 · 空间群: C2/m (#12)

基础信息

化学式
Co7(PdPt)2
Alex-ID
agm005570565
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
143.49
ų
晶胞参数 a
5.9577
Å
晶胞参数 b
4.5642
Å
晶胞参数 c
5.9577
Å
α 角
109.47
°
β 角
87.93
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Co7(PdPt)2
Co
7.00 · 63.6%
Pd
2.00 · 18.2%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1497
eV/atom
形成能
0.0903
eV/atom
校正后总能量
-71.4344
eV
原始总能量
-71.4344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
12.1548
总磁矩
14.2367
μB

其他信息

原型 ID

A2B2C7_236_spg12

分解产物

CoPd3 Co3Pt Co

计算时间

2023-06-04 06:10:46.119640

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: agm005570565).

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 agm005570565
data_agm005570565
_cell_length_a     5.95768
_cell_length_b     4.56418
_cell_length_c     5.95769
_cell_angle_alpha  109.47010
_cell_angle_beta   87.93275
_cell_angle_gamma  109.47010
_cell_volume       143.48897
_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 0.06821 0.33279 0.58988 1.00000
  Co2 Co 0.41012 0.66721 0.93179 1.00000
  Co3 Co 0.93179 0.66721 0.41012 1.00000
  Co4 Co 0.58988 0.33279 0.06821 1.00000
  Co5 Co 0.00000 0.50000 0.00000 1.00000
  Co6 Co 0.25368 0.04771 0.25368 1.00000
  Co7 Co 0.74632 0.95229 0.74632 1.00000
  Pd1 Pd 0.60359 0.32872 0.60359 1.00000
  Pd2 Pd 0.39641 0.67128 0.39641 1.00000
  Pt1 Pt 0.81448 1.00000 0.18552 1.00000
  Pt2 Pt 0.18552 0.00000 0.81448 1.00000
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