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Bi2PPt6

Alexandria ALEX

Alex-ID: agm005752018 · 空间群: C2/m (#12)

基础信息

化学式
Bi2PPt6
Alex-ID
agm005752018
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
165.30
ų
晶胞参数 a
5.7334
Å
晶胞参数 b
5.7774
Å
晶胞参数 c
5.9930
Å
α 角
75.77
°
β 角
90.00
°
γ 角
119.75
°

组成

元素组成(原子分数)
组成信息
化学式
Bi2PPt6
Bi
2.00 · 22.2%
P
1.00 · 11.1%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-0.1869
eV/atom
校正后总能量
-51.3825
eV
原始总能量
-51.3825
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
5.6936
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

P2Pt5 Pt BiPt

计算时间

2023-07-09 05:07:56.558509

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: agm005752018).

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 agm005752018
data_agm005752018
_cell_length_a     5.73338
_cell_length_b     5.77735
_cell_length_c     5.99296
_cell_angle_alpha  75.77455
_cell_angle_beta   90.00000
_cell_angle_gamma  119.74851
_cell_volume       165.30037
_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
  Bi1 Bi 0.63903 0.27807 0.15707 1.00000
  Bi2 Bi 0.36097 0.72193 0.84293 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88118 0.26962 0.70099 1.00000
  Pt2 Pt 0.88074 0.76147 0.70619 1.00000
  Pt3 Pt 0.38844 0.26962 0.70099 1.00000
  Pt4 Pt 0.11882 0.73038 0.29901 1.00000
  Pt5 Pt 0.11926 0.23853 0.29381 1.00000
  Pt6 Pt 0.61156 0.73038 0.29901 1.00000
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