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NiPdPt6

Alexandria ALEX

Alex-ID: agm068998628 · 空间群: C2/m (#12)

基础信息

化学式
NiPdPt6
Alex-ID
agm068998628
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
121.20
ų
晶胞参数 a
4.8172
Å
晶胞参数 b
4.8172
Å
晶胞参数 c
7.8562
Å
α 角
65.96
°
β 角
114.04
°
γ 角
132.04
°

组成

元素组成(原子分数)
组成信息
化学式
NiPdPt6
Ni
1.00 · 12.5%
Pd
1.00 · 12.5%
Pt
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
-0.0067
eV/atom
校正后总能量
-47.5587
eV
原始总能量
-47.5587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
14.5396
总磁矩
2.2936
μB

其他信息

原型 ID

ABC6_263_spg12

分解产物

PdPt4 NiPt4 NiPt

计算时间

2025-02-02 11:37:12

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: agm068998628).

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 agm068998628
data_agm068998628
_cell_length_a     4.81722
_cell_length_b     4.81722
_cell_length_c     7.85624
_cell_angle_alpha  65.96162
_cell_angle_beta   114.03838
_cell_angle_gamma  132.03714
_cell_volume       121.20128
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.24879 0.75121 0.36974 1.00000
  Pt2 Pt 0.50233 0.49767 0.24269 1.00000
  Pt3 Pt 0.24966 0.75034 0.87882 1.00000
  Pt4 Pt 0.49767 0.50233 0.75731 1.00000
  Pt5 Pt 0.75121 0.24879 0.63026 1.00000
  Pt6 Pt 0.75034 0.24966 0.12118 1.00000
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