导航

HEAS Data Platform · 材料科学计算数据库

Ni2Sn6Pt

Alexandria ALEX

Alex-ID: agm017702584 · 空间群: Immm (#71)

基础信息

化学式
Ni2Sn6Pt
Alex-ID
agm017702584
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
195.42
ų
晶胞参数 a
7.8085
Å
晶胞参数 b
7.8085
Å
晶胞参数 c
6.3948
Å
α 角
66.03
°
β 角
113.97
°
γ 角
146.39
°

组成

元素组成(原子分数)
组成信息
化学式
Ni2Sn6Pt
Ni
2.00 · 22.2%
Sn
6.00 · 66.7%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0102
eV/atom
形成能
-0.2557
eV/atom
校正后总能量
-43.9743
eV
原始总能量
-43.9743
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0325
eV
费米能级态密度
3.6142
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C6_341_spg2

分解产物

Ni(Sn5Pt2)2 NiSn2

计算时间

2024-12-31 12:13:47

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: agm017702584).

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 agm017702584
data_agm017702584
_cell_length_a     7.80850
_cell_length_b     7.80850
_cell_length_c     6.39479
_cell_angle_alpha  66.02553
_cell_angle_beta   113.97447
_cell_angle_gamma  146.38962
_cell_volume       195.42309
_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 0.33289 0.66711 0.83289 1.00000
  Ni2 Ni 0.66711 0.33289 0.16711 1.00000
  Sn1 Sn 0.82932 0.17068 0.58449 1.00000
  Sn2 Sn 0.17051 0.82949 0.92541 1.00000
  Sn3 Sn 0.17068 0.82932 0.41551 1.00000
  Sn4 Sn 0.50005 0.49995 0.76036 1.00000
  Sn5 Sn 0.82949 0.17051 0.07459 1.00000
  Sn6 Sn 0.49995 0.50005 0.23964 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
获取直接链接