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Ni4BPt2

Alexandria ALEX

Alex-ID: agm096315599 · 空间群: Pm (#6)

基础信息

化学式
Ni4BPt2
Alex-ID
agm096315599
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
82.79
ų
晶胞参数 a
3.8146
Å
晶胞参数 b
3.4420
Å
晶胞参数 c
6.3505
Å
α 角
90.00
°
β 角
83.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni4BPt2
Ni
4.00 · 57.1%
B
1.00 · 14.3%
Pt
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.0950
eV/atom
校正后总能量
-42.6544
eV
原始总能量
-42.6544
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0082
eV
费米能级态密度
10.9784
总磁矩
0.8065
μB

其他信息

原型 ID

AB2C4_166_spg139

分解产物

Ni3B Ni2BPt NiPt

计算时间

2025-04-10 14:26:50

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: agm096315599).

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 agm096315599
data_agm096315599
_cell_length_a     3.81457
_cell_length_b     3.44196
_cell_length_c     6.35055
_cell_angle_alpha  90.00403
_cell_angle_beta   83.16272
_cell_angle_gamma  89.99878
_cell_volume       82.78706
_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 0.43431 0.42866 0.85962 1.00000
  Ni2 Ni 0.06007 0.92866 0.27752 1.00000
  Ni3 Ni 0.99129 0.42852 0.56677 1.00000
  Ni4 Ni 0.54907 0.42844 0.24270 1.00000
  B1 B 0.05047 0.42858 0.09785 1.00000
  Pt1 Pt 0.91924 0.92861 0.89912 1.00000
  Pt2 Pt 0.49556 0.92853 0.55642 1.00000
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