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Ni4Pd5Pt2

Alexandria ALEX

Alex-ID: agm005674753 · 空间群: C2/m (#12)

基础信息

化学式
Ni4Pd5Pt2
Alex-ID
agm005674753
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
154.15
ų
晶胞参数 a
3.8439
Å
晶胞参数 b
9.6005
Å
晶胞参数 c
4.7114
Å
α 角
77.41
°
β 角
114.08
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni4Pd5Pt2
Ni
4.00 · 36.4%
Pd
5.00 · 45.5%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0473
eV/atom
形成能
0.0101
eV/atom
校正后总能量
-61.1647
eV
原始总能量
-61.1647
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
17.1236
总磁矩
5.7687
μB

其他信息

原型 ID

A2B4C5_950_spg12

分解产物

Ni3Pt Pd NiPt

计算时间

2023-06-22 07:06:08.515334

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: agm005674753).

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 agm005674753
data_agm005674753
_cell_length_a     3.84389
_cell_length_b     9.60052
_cell_length_c     4.71143
_cell_angle_alpha  77.40691
_cell_angle_beta   114.07503
_cell_angle_gamma  90.00000
_cell_volume       154.15043
_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 0.31425 0.27064 0.62851 1.00000
  Ni2 Ni 0.95120 0.81758 0.90240 1.00000
  Ni3 Ni 0.68575 0.72936 0.37149 1.00000
  Ni4 Ni 0.04880 0.18242 0.09760 1.00000
  Pd1 Pd 0.86193 0.44843 0.72386 1.00000
  Pd2 Pd 0.13807 0.55157 0.27614 1.00000
  Pd3 Pd 0.77857 0.09351 0.55714 1.00000
  Pd4 Pd 0.50000 0.00000 0.00000 1.00000
  Pd5 Pd 0.22143 0.90649 0.44286 1.00000
  Pt1 Pt 0.58614 0.35428 0.17229 1.00000
  Pt2 Pt 0.41386 0.64572 0.82771 1.00000
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