导航

HEAS Data Platform · 材料科学计算数据库

Nb2Pt13

Alexandria ALEX

Alex-ID: agm003286243 · 空间群: R-3m (#166)

基础信息

化学式
Nb2Pt13
Alex-ID
agm003286243
元素数
2
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
301.31
ų
晶胞参数 a
7.2891
Å
晶胞参数 b
7.2891
Å
晶胞参数 c
7.7841
Å
α 角
62.08
°
β 角
62.08
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nb2Pt13
Nb
2.00 · 13.3%
Pt
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.5039
eV/atom
形成能
0.1088
eV/atom
校正后总能量
-97.6517
eV
原始总能量
-97.6517
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
19.2815
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_20_spg166

分解产物

NbPt5 NbPt8

计算时间

2022-01-14 15:31:51.429641

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: agm003286243).

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 agm003286243
data_agm003286243
_cell_length_a     7.28910
_cell_length_b     7.28910
_cell_length_c     7.78409
_cell_angle_alpha  62.08216
_cell_angle_beta   62.08216
_cell_angle_gamma  59.99999
_cell_volume       301.31057
_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 0.27667 0.27667 0.16998 1.00000
  Nb2 Nb 0.72333 0.72333 0.83002 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.47604 0.86605 0.18188 1.00000
  Pt3 Pt 0.47604 0.47604 0.18188 1.00000
  Pt4 Pt 0.86605 0.47604 0.18188 1.00000
  Pt5 Pt 0.13395 0.52396 0.81812 1.00000
  Pt6 Pt 0.52396 0.13395 0.81812 1.00000
  Pt7 Pt 0.52396 0.52396 0.81812 1.00000
  Pt8 Pt 0.26190 0.90326 0.57293 1.00000
  Pt9 Pt 0.26190 0.26190 0.57293 1.00000
  Pt10 Pt 0.90326 0.26190 0.57293 1.00000
  Pt11 Pt 0.09674 0.73810 0.42707 1.00000
  Pt12 Pt 0.73810 0.09674 0.42707 1.00000
  Pt13 Pt 0.73810 0.73810 0.42707 1.00000
获取直接链接