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Co7NiPt2

Alexandria ALEX

Alex-ID: agm005835995 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Co7NiPt2
Alex-ID
agm005835995
元素数
3
位点数
10
空间群
Immm (#71)
晶系
orthorhombic
体积
133.37
ų
晶胞参数 a
4.0020
Å
晶胞参数 b
6.1312
Å
晶胞参数 c
6.1313
Å
α 角
90.53
°
β 角
71.00
°
γ 角
71.00
°

组成

元素组成（原子分数）
组成信息
化学式
Co7NiPt2
Co
7.00 · 70.0%
Ni
1.00 · 10.0%
Pt
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3465
eV/atom
形成能
0.2808
eV/atom
校正后总能量
-65.0185
eV
原始总能量
-65.0185
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
10.7564
总磁矩
14.0765
μB

其他信息

原型 ID

AB2C7_352_spg71

分解产物

CoNi3 Co3Ni Co3Pt

计算时间

2023-07-25 20:37:47.451321

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: agm005835995).

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 agm005835995
data_agm005835995
_cell_length_a     4.00204
_cell_length_b     6.13124
_cell_length_c     6.13126
_cell_angle_alpha  90.53203
_cell_angle_beta   70.99625
_cell_angle_gamma  70.99609
_cell_volume       133.36914
_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 0.00000 0.64600 0.35399 1.00000
  Co2 Co 1.00000 0.35400 0.64601 1.00000
  Co3 Co 0.75597 0.08132 0.40756 1.00000
  Co4 Co 0.24403 0.91868 0.59244 1.00000
  Co5 Co 0.75597 0.40756 0.08132 1.00000
  Co6 Co 0.24403 0.59244 0.91868 1.00000
  Co7 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.83883 0.16118 1.00000
  Pt2 Pt 0.50000 0.16117 0.83882 1.00000
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