P4N6O

Alexandria ALEX

Alex-ID: agm003228680 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式

P4N6O

Alex-ID

agm003228680

元素数

位点数

空间群

Pnnm (#58)

晶系

orthorhombic

体积

292.42

Å³

晶胞参数 a

6.1532

晶胞参数 b

6.8790

晶胞参数 c

6.9085

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

P4N6O

12.00 · 54.5%

2.00 · 9.1%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8042

eV/atom

校正后总能量

-166.3182

原始总能量

-164.9136

电子结构

间接带隙

4.4434

直接带隙

4.6994

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_49_spg58

分解产物

P4N6O

计算时间

2021-12-10 03:55:51.461573

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: agm003228680).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003228680
data_agm003228680
_cell_length_a     6.15317
_cell_length_b     6.87898
_cell_length_c     6.90850
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.41962
_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
  N1 N 0.89789 0.00000 0.63696 1.00000
  N2 N 0.10211 0.00000 0.36304 1.00000
  N3 N 0.39789 0.50000 0.86304 1.00000
  N4 N 0.60211 0.50000 0.13696 1.00000
  N5 N 0.32469 0.79865 0.12071 1.00000
  N6 N 0.67531 0.79865 0.87929 1.00000
  N7 N 0.82469 0.70135 0.37929 1.00000
  N8 N 0.17531 0.70135 0.62071 1.00000
  N9 N 0.67531 0.20135 0.87929 1.00000
  N10 N 0.32469 0.20135 0.12071 1.00000
  N11 N 0.17531 0.29865 0.62071 1.00000
  N12 N 0.82469 0.29865 0.37929 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  P1 P 0.79394 0.00000 0.85996 1.00000
  P2 P 0.20606 0.00000 0.14004 1.00000
  P3 P 0.29394 0.50000 0.64004 1.00000
  P4 P 0.70606 0.50000 0.35996 1.00000
  P5 P 0.50000 0.68614 0.00000 1.00000
  P6 P 0.00000 0.81386 0.50000 1.00000
  P7 P 0.50000 0.31386 0.00000 1.00000
  P8 P 0.00000 0.18614 0.50000 1.00000

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