导航

HEAS Data Platform · 材料科学计算数据库

Ni2As2Pt3

Alexandria ALEX

Alex-ID: agm009779028 · 空间群: C2/m (#12)

基础信息

化学式
Ni2As2Pt3
Alex-ID
agm009779028
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
103.41
ų
晶胞参数 a
3.6589
Å
晶胞参数 b
4.7693
Å
晶胞参数 c
6.6083
Å
α 角
102.92
°
β 角
89.96
°
γ 角
112.47
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2As2Pt3
Ni
2.00 · 28.6%
As
2.00 · 28.6%
Pt
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1422
eV/atom
形成能
-0.1254
eV/atom
校正后总能量
-40.0086
eV
原始总能量
-40.0086
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0611
eV
费米能级态密度
4.8941
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_505_spg12

分解产物

As2Pt NiPt

计算时间

2024-03-31 08:23:30

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: agm009779028).

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 agm009779028
data_agm009779028
_cell_length_a     3.65891
_cell_length_b     4.76930
_cell_length_c     6.60831
_cell_angle_alpha  102.91841
_cell_angle_beta   89.95971
_cell_angle_gamma  112.46916
_cell_volume       103.40591
_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 0.86349 0.72626 0.56861 1.00000
  Ni2 Ni 0.13651 0.27374 0.43139 1.00000
  As1 As 0.30641 0.61338 0.78274 1.00000
  As2 As 0.69359 0.38662 0.21726 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.40690 0.81422 0.28252 1.00000
  Pt3 Pt 0.59310 0.18578 0.71748 1.00000
获取直接链接