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PNO3

Alexandria ALEX

Alex-ID: agm005263348 · Space group: P2_12_12_1 (#19)

Alexandria Database API

Basic Information

Formula
PNO3
Alex-ID
agm005263348
Elements
3
Sites
20
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
325.48
ų
Cell a
4.5521
Å
Cell b
5.5000
Å
Cell c
13.0002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PNO3
P
4.00 · 20.0%
N
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.6720
eV/atom
Formation energy
-1.1664
eV/atom
Corrected total energy
-136.2761
eV
Raw total energy
-127.8486
eV

Electronic Structure

Indirect band gap
1.7438
eV
Direct band gap
1.7736
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC3_4710_spg19

Decomposition

N2O P2O5

Computed at

2023-05-08 08:44:06.716092

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263348).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005263348
data_agm005263348
_cell_length_a     4.55210
_cell_length_b     5.49997
_cell_length_c     13.00020
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       325.47804
_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 0.58819 0.65006 0.93851 1.00000
  P2 P 0.08819 0.84994 0.06149 1.00000
  P3 P 0.91181 0.34994 0.43851 1.00000
  P4 P 0.41181 0.15006 0.56149 1.00000
  N1 N 0.85315 0.98150 0.82800 1.00000
  N2 N 0.35315 0.51850 0.17200 1.00000
  N3 N 0.64685 0.01850 0.32800 1.00000
  N4 N 0.14685 0.48150 0.67200 1.00000
  O1 O 0.45943 0.41259 0.91936 1.00000
  O2 O 0.95943 0.08741 0.08064 1.00000
  O3 O 0.04057 0.58741 0.41936 1.00000
  O4 O 0.54057 0.91259 0.58064 1.00000
  O5 O 0.66743 0.79292 0.83147 1.00000
  O6 O 0.16743 0.70708 0.16853 1.00000
  O7 O 0.83257 0.20708 0.33147 1.00000
  O8 O 0.33257 0.29292 0.66853 1.00000
  O9 O 0.88873 0.65290 0.00196 1.00000
  O10 O 0.38873 0.84710 0.99804 1.00000
  O11 O 0.61127 0.34710 0.50196 1.00000
  O12 O 0.11127 0.15290 0.49804 1.00000
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