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PC2N

Alexandria ALEX

Alex-ID: agm070956933 · 空间群: P4_332 (#212)

基础信息

化学式
PC2N
Alex-ID
agm070956933
元素数
3
位点数
16
空间群
P4_332 (#212)
晶系
cubic
体积
117.13
ų
晶胞参数 a
4.8928
Å
晶胞参数 b
4.8928
Å
晶胞参数 c
4.8928
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PC2N
P
4.00 · 25.0%
C
8.00 · 50.0%
N
4.00 · 25.0%

能量与稳定性

凸包上方能量
1.0661
eV/atom
形成能
0.8510
eV/atom
校正后总能量
-113.6249
eV
原始总能量
-113.6249
eV

电子结构

间接带隙
2.7189
eV
直接带隙
2.7189
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_180_spg62

分解产物

P C P3N5

计算时间

2024-08-07 15:19:00.398716

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: agm070956933).

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 agm070956933
data_agm070956933
_cell_length_a     4.89276
_cell_length_b     4.89276
_cell_length_c     4.89276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       117.12830
_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
  P1 P 0.62500 0.62500 0.62500 1.00000
  P2 P 0.87500 0.37500 0.12500 1.00000
  P3 P 0.37500 0.12500 0.87500 1.00000
  P4 P 0.12500 0.87500 0.37500 1.00000
  C1 C 0.83793 0.83793 0.83793 1.00000
  C2 C 0.66207 0.16207 0.33793 1.00000
  C3 C 0.16207 0.33793 0.66207 1.00000
  C4 C 0.33793 0.66207 0.16207 1.00000
  C5 C 0.08793 0.58793 0.91207 1.00000
  C6 C 0.41207 0.41207 0.41207 1.00000
  C7 C 0.58793 0.91207 0.08793 1.00000
  C8 C 0.91207 0.08793 0.58793 1.00000
  N1 N 0.12500 0.12500 0.12500 1.00000
  N2 N 0.37500 0.87500 0.62500 1.00000
  N3 N 0.87500 0.62500 0.37500 1.00000
  N4 N 0.62500 0.37500 0.87500 1.00000
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