导航

HEAS Data Platform · 材料科学计算数据库

ScNb2Pt

Alexandria ALEX

Alex-ID: agm002887516 · 空间群: I-42d (#122)

基础信息

化学式
ScNb2Pt
Alex-ID
agm002887516
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
159.47
ų
晶胞参数 a
7.7662
Å
晶胞参数 b
7.7662
Å
晶胞参数 c
6.0949
Å
α 角
50.42
°
β 角
50.42
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ScNb2Pt
Sc
2.00 · 25.0%
Nb
4.00 · 50.0%
Pt
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.6370
eV/atom
形成能
0.0202
eV/atom
校正后总能量
-64.9566
eV
原始总能量
-64.9566
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
8.4827
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_185_spg122

分解产物

Nb15Pt Sc2Pt ScPt

计算时间

2016-12-30 15:10:47

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: agm002887516).

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 agm002887516
data_agm002887516
_cell_length_a     7.76624
_cell_length_b     7.76624
_cell_length_c     6.09492
_cell_angle_alpha  50.42353
_cell_angle_beta   50.42353
_cell_angle_gamma  90.00000
_cell_volume       159.47262
_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
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Nb1 Nb 0.65842 0.12500 0.25000 1.00000
  Nb2 Nb 0.09158 0.62500 0.25000 1.00000
  Nb3 Nb 0.37500 0.34158 0.75000 1.00000
  Nb4 Nb 0.87500 0.90842 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.75000 0.25000 0.50000 1.00000
获取直接链接