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Ni(Bi3Pt)2

Alexandria ALEX

Alex-ID: agm003492829 · 空间群: P2_1/c (#14)

基础信息

化学式
Ni(Bi3Pt)2
Alex-ID
agm003492829
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
458.44
ų
晶胞参数 a
7.1021
Å
晶胞参数 b
6.7453
Å
晶胞参数 c
9.5698
Å
α 角
90.00
°
β 角
90.36
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ni(Bi3Pt)2
Ni
2.00 · 11.1%
Bi
12.00 · 66.7%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-0.0956
eV/atom
校正后总能量
-84.2131
eV
原始总能量
-84.2130
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
7.7256
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_647_spg14

分解产物

NiBi2 Bi2Pt

计算时间

2022-03-10 08:11:17.795577

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: agm003492829).

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 agm003492829
data_agm003492829
_cell_length_a     7.10210
_cell_length_b     6.74526
_cell_length_c     9.56979
_cell_angle_alpha  90.00000
_cell_angle_beta   90.35560
_cell_angle_gamma  90.00000
_cell_volume       458.43641
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.86680 0.02026 0.23993 1.00000
  Bi2 Bi 0.82017 0.67139 0.58352 1.00000
  Bi3 Bi 0.82919 0.67663 0.93826 1.00000
  Bi4 Bi 0.67081 0.17663 0.56174 1.00000
  Bi5 Bi 0.67983 0.17139 0.91648 1.00000
  Bi6 Bi 0.63320 0.52026 0.26007 1.00000
  Bi7 Bi 0.13320 0.97974 0.76007 1.00000
  Bi8 Bi 0.17983 0.32861 0.41648 1.00000
  Bi9 Bi 0.17081 0.32337 0.06174 1.00000
  Bi10 Bi 0.32919 0.82337 0.43826 1.00000
  Bi11 Bi 0.32017 0.82861 0.08352 1.00000
  Bi12 Bi 0.36680 0.47974 0.73993 1.00000
  Pt1 Pt 0.98339 0.36684 0.76603 1.00000
  Pt2 Pt 0.51661 0.86684 0.73397 1.00000
  Pt3 Pt 0.48339 0.13316 0.26603 1.00000
  Pt4 Pt 0.01661 0.63316 0.23397 1.00000
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