导航

HEAS Data Platform · 材料科学计算数据库

Nb3RuPt2

Alexandria ALEX

Alex-ID: agm032432142 · 空间群: Cmmm (#65)

基础信息

化学式
Nb3RuPt2
Alex-ID
agm032432142
元素数
3
位点数
6
空间群
Cmmm (#65)
晶系
orthorhombic
体积
97.96
ų
晶胞参数 a
6.3640
Å
晶胞参数 b
6.3640
Å
晶胞参数 c
3.9950
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.74
°

组成

元素组成(原子分数)
组成信息
化学式
Nb3RuPt2
Nb
3.00 · 50.0%
Ru
1.00 · 16.7%
Pt
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-0.4979
eV/atom
校正后总能量
-54.6484
eV
原始总能量
-54.6484
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
4.6531
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_27_spg6

分解产物

Nb3Ru5 Nb5Ru3 NbPt

计算时间

2024-11-10 10:57:13.591162

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: agm032432142).

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 agm032432142
data_agm032432142
_cell_length_a     6.36403
_cell_length_b     6.36403
_cell_length_c     3.99503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.73981
_cell_volume       97.96066
_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
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.16429 0.83571 0.50000 1.00000
  Nb3 Nb 0.83571 0.16429 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.66766 0.33234 0.00000 1.00000
  Pt2 Pt 0.33234 0.66766 0.00000 1.00000
获取直接链接