导航

HEAS Data Platform · 材料科学计算数据库

Ni2PPt

Alexandria ALEX

Alex-ID: agm005772647 · 空间群: Cmcm (#63)

基础信息

化学式
Ni2PPt
Alex-ID
agm005772647
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
97.84
ų
晶胞参数 a
3.5072
Å
晶胞参数 b
4.5310
Å
晶胞参数 c
6.6818
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2PPt
Ni
4.00 · 50.0%
P
2.00 · 25.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4293
eV/atom
校正后总能量
-49.5653
eV
原始总能量
-49.5653
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0093
eV
费米能级态密度
4.3933
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_747_spg63

分解产物

Ni2PPt

计算时间

2023-07-13 07:59:06.316766

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: agm005772647).

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 agm005772647
data_agm005772647
_cell_length_a     3.50725
_cell_length_b     4.53096
_cell_length_c     6.68180
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.86748
_cell_volume       97.83659
_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 0.35297 0.70579 0.55474 1.00000
  Ni2 Ni 0.64703 0.29421 0.44526 1.00000
  Ni3 Ni 0.35297 0.70579 0.94526 1.00000
  Ni4 Ni 0.64703 0.29421 0.05474 1.00000
  P1 P 0.76486 0.53000 0.75000 1.00000
  P2 P 0.23514 0.47000 0.25000 1.00000
  Pt1 Pt 0.94717 0.89350 0.25000 1.00000
  Pt2 Pt 0.05283 0.10650 0.75000 1.00000
获取直接链接