导航

HEAS Data Platform · 材料科学计算数据库

NiPd3Pt2

Alexandria ALEX

Alex-ID: agm034387895 · 空间群: P4/mmm (#123)

基础信息

化学式
NiPd3Pt2
Alex-ID
agm034387895
元素数
3
位点数
6
空间群
P4/mmm (#123)
晶系
tetragonal
体积
88.88
ų
晶胞参数 a
2.7711
Å
晶胞参数 b
2.7711
Å
晶胞参数 c
11.5746
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NiPd3Pt2
Ni
1.00 · 16.7%
Pd
3.00 · 50.0%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0409
eV/atom
形成能
-0.0020
eV/atom
校正后总能量
-33.5506
eV
原始总能量
-33.5506
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.5209
总磁矩
2.2344
μB

其他信息

原型 ID

AB2C3_125_spg123

分解产物

NiPdPt2 Pd

计算时间

2025-04-13 16:58:26

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: agm034387895).

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 agm034387895
data_agm034387895
_cell_length_a     2.77109
_cell_length_b     2.77109
_cell_length_c     11.57462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.88086
_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 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.64999 1.00000
  Pd3 Pd 0.50000 0.50000 0.35001 1.00000
  Pt1 Pt 0.00000 0.00000 0.82570 1.00000
  Pt2 Pt 0.00000 0.00000 0.17430 1.00000
获取直接链接