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BiPdN

Alexandria ALEX

Alex-ID: agm005654589 · 空间群: C2/m (#12)

基础信息

化学式
BiPdN
Alex-ID
agm005654589
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
114.74
ų
晶胞参数 a
5.2344
Å
晶胞参数 b
7.2451
Å
晶胞参数 c
8.5077
Å
α 角
122.34
°
β 角
108.53
°
γ 角
27.40
°

组成

元素组成(原子分数)
组成信息
化学式
BiPdN
Bi
2.00 · 33.3%
Pd
2.00 · 33.3%
N
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.7133
eV/atom
形成能
0.4635
eV/atom
校正后总能量
-31.2718
eV
原始总能量
-31.2718
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1565
eV
费米能级态密度
3.0786
总磁矩
-0.0004
μB

其他信息

原型 ID

ABC_2628_spg12

分解产物

BiPd BiPdN2

计算时间

2023-06-19 11:37:16.542206

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: agm005654589).

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 agm005654589
data_agm005654589
_cell_length_a     5.23439
_cell_length_b     7.24510
_cell_length_c     8.50767
_cell_angle_alpha  122.33544
_cell_angle_beta   108.52541
_cell_angle_gamma  27.39720
_cell_volume       114.73895
_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 0.00940 0.18550 0.56942 1.00000
  Bi2 Bi 0.32174 0.19061 0.01214 1.00000
  Pd1 Pd 0.48536 0.16560 0.37605 1.00000
  Pd2 Pd 0.84581 0.21049 0.20552 1.00000
  N1 N 0.80971 0.66592 0.64988 1.00000
  N2 N 0.52141 0.71021 0.93169 1.00000
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