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Co(NiPt3)2

Alexandria ALEX

Alex-ID: agm013763285 · 空间群: Fmmm (#69)

基础信息

化学式
Co(NiPt3)2
Alex-ID
agm013763285
元素数
3
位点数
9
空间群
Fmmm (#69)
晶系
orthorhombic
体积
128.54
ų
晶胞参数 a
8.1384
Å
晶胞参数 b
6.1562
Å
晶胞参数 c
5.9895
Å
α 角
84.13
°
β 角
48.81
°
γ 角
47.06
°

组成

元素组成(原子分数)
组成信息
化学式
Co(NiPt3)2
Co
1.00 · 11.1%
Ni
2.00 · 22.2%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.0599
eV/atom
校正后总能量
-55.7588
eV
原始总能量
-55.7588
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
10.8720
总磁矩
6.1920
μB

其他信息

原型 ID

AB2C6_316_spg2

分解产物

CoNiPt4 NiPt NiPt4

计算时间

2024-10-03 16:42:04.931227

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: agm013763285).

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 agm013763285
data_agm013763285
_cell_length_a     8.13838
_cell_length_b     6.15624
_cell_length_c     5.98948
_cell_angle_alpha  84.13162
_cell_angle_beta   48.80578
_cell_angle_gamma  47.06260
_cell_volume       128.54151
_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 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.16430 0.16430 0.83570 1.00000
  Ni2 Ni 0.83570 0.83570 0.16430 1.00000
  Pt1 Pt 0.82398 0.50929 0.49071 1.00000
  Pt2 Pt 0.49071 0.17602 0.82398 1.00000
  Pt3 Pt 0.50929 0.82398 0.17602 1.00000
  Pt4 Pt 0.84240 0.15760 0.84240 1.00000
  Pt5 Pt 0.15760 0.84240 0.15760 1.00000
  Pt6 Pt 0.17602 0.49071 0.50929 1.00000
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