PN3OF2

Alexandria ALEX

Alex-ID: agm005283840 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PN3OF2

Alex-ID

agm005283840

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

457.36

Å³

晶胞参数 a

5.9404

晶胞参数 b

5.9055

晶胞参数 c

13.1512

α 角

97.49

β 角

91.00

γ 角

90.15

组成

元素组成（原子分数）

组成信息

化学式

PN3OF2

4.00 · 14.3%

12.00 · 42.9%

4.00 · 14.3%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.1615

eV/atom

形成能

-1.4245

eV/atom

校正后总能量

-188.1534

原始总能量

-185.3442

电子结构

间接带隙

4.8199

直接带隙

4.8685

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3_122_spg2

分解产物

PN2F5 PNO P2O5 N2

计算时间

2023-05-11 21:12:00.439768

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: agm005283840).

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 agm005283840
data_agm005283840
_cell_length_a     5.94044
_cell_length_b     5.90551
_cell_length_c     13.15125
_cell_angle_alpha  97.48749
_cell_angle_beta   90.99736
_cell_angle_gamma  90.14626
_cell_volume       457.35517
_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 0.74511 0.88539 0.90311 1.00000
  P2 P 0.25489 0.11461 0.09689 1.00000
  P3 P 0.67238 0.22832 0.42363 1.00000
  P4 P 0.32762 0.77168 0.57637 1.00000
  N1 N 0.74618 0.64689 0.95742 1.00000
  N2 N 0.25382 0.35311 0.04258 1.00000
  N3 N 0.75318 0.65390 0.05193 1.00000
  N4 N 0.24682 0.34610 0.94807 1.00000
  N5 N 0.75912 0.63690 0.13722 1.00000
  N6 N 0.24088 0.36310 0.86278 1.00000
  N7 N 0.85286 0.25691 0.52226 1.00000
  N8 N 0.14714 0.74309 0.47774 1.00000
  N9 N 0.78838 0.28016 0.61179 1.00000
  N10 N 0.21162 0.71984 0.38821 1.00000
  N11 N 0.75194 0.30271 0.69733 1.00000
  N12 N 0.24806 0.69729 0.30267 1.00000
  O1 O 0.75169 0.10745 0.96712 1.00000
  O2 O 0.24831 0.89255 0.03288 1.00000
  O3 O 0.42966 0.23239 0.44090 1.00000
  O4 O 0.57034 0.76761 0.55910 1.00000
  F1 F 0.93781 0.84109 0.82422 1.00000
  F2 F 0.06219 0.15891 0.17578 1.00000
  F3 F 0.53959 0.84557 0.82747 1.00000
  F4 F 0.46041 0.15443 0.17253 1.00000
  F5 F 0.76119 0.41050 0.35824 1.00000
  F6 F 0.23881 0.58950 0.64176 1.00000
  F7 F 0.76126 0.00922 0.35768 1.00000
  F8 F 0.23874 0.99078 0.64232 1.00000

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