P4N6O
Alexandria ALEXAlex-ID: agm003273633 · Space group: Pc (#7)
Basic Information
Formula
P4N6O
Alex-ID
agm003273633
Elements
3
Sites
66
Space group
Pc (#7)
Crystal system
monoclinic
Volume
871.60
ų
Cell a
6.1230
Å
Cell b
9.7332
Å
Cell c
15.3582
Å
α angle
107.78
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P4N6O
P
24.00 · 36.4%
N
36.00 · 54.5%
O
6.00 · 9.1%
Energy & Stability
Energy above hull
0.0106
eV/atom
Formation energy
-0.7936
eV/atom
Corrected total energy
-498.2529
eV
Raw total energy
-494.0391
eV
Electronic Structure
Indirect band gap
4.2756
eV
Direct band gap
4.4394
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C6_50_spg7
Decomposition
P4N6O
Computed at
2022-06-18 00:15:09.310298
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: agm003273633).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003273633
data_agm003273633
_cell_length_a 6.12304
_cell_length_b 9.73318
_cell_length_c 15.35818
_cell_angle_alpha 107.77620
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00001
_cell_volume 871.59711
_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 0.73902 0.60317 0.89646 1.00000
P2 P 0.75401 0.93740 0.56205 1.00000
P3 P 0.75076 0.06290 0.43740 1.00000
P4 P 0.74677 0.27510 0.22872 1.00000
P5 P 0.74643 0.39702 0.10567 1.00000
P6 P 0.94805 0.90712 0.95413 1.00000
P7 P 0.94893 0.24035 0.62230 1.00000
P8 P 0.95755 0.57632 0.28475 1.00000
P9 P 0.05195 0.40712 0.95413 1.00000
P10 P 0.05107 0.74035 0.62230 1.00000
P11 P 0.04245 0.07632 0.28475 1.00000
P12 P 0.26098 0.10317 0.89646 1.00000
P13 P 0.24218 0.22658 0.77190 1.00000
P14 P 0.24599 0.43740 0.56205 1.00000
P15 P 0.24924 0.56290 0.43740 1.00000
P16 P 0.25323 0.77510 0.22872 1.00000
P17 P 0.25357 0.89702 0.10567 1.00000
P18 P 0.46237 0.92546 0.71543 1.00000
P19 P 0.45403 0.26161 0.37733 1.00000
P20 P 0.44638 0.59264 0.04335 1.00000
P21 P 0.53763 0.42546 0.71543 1.00000
P22 P 0.54597 0.76161 0.37733 1.00000
P23 P 0.55362 0.09264 0.04335 1.00000
P24 P 0.75782 0.72658 0.77190 1.00000
N1 N 0.76083 0.99527 0.01178 1.00000
N2 N 0.86660 0.74991 0.87864 1.00000
N3 N 0.84354 0.09471 0.54624 1.00000
N4 N 0.86375 0.42392 0.20948 1.00000
N5 N 0.89390 0.47560 0.89858 1.00000
N6 N 0.92126 0.67688 0.68961 1.00000
N7 N 0.94473 0.83111 0.56464 1.00000
N8 N 0.94042 0.03009 0.36510 1.00000
N9 N 0.90859 0.14909 0.22384 1.00000
N10 N 0.10610 0.97560 0.89858 1.00000
N11 N 0.07874 0.17688 0.68961 1.00000
N12 N 0.05527 0.33111 0.56464 1.00000
N13 N 0.05958 0.53009 0.36510 1.00000
N14 N 0.09141 0.64909 0.22384 1.00000
N15 N 0.13340 0.24991 0.87864 1.00000
N16 N 0.15646 0.59471 0.54624 1.00000
N17 N 0.13625 0.92391 0.20948 1.00000
N18 N 0.23917 0.49528 0.01178 1.00000
N19 N 0.35533 0.07521 0.78733 1.00000
N20 N 0.33987 0.40463 0.45231 1.00000
N21 N 0.36302 0.74894 0.12262 1.00000
N22 N 0.44423 0.15612 0.96997 1.00000
N23 N 0.40296 0.35531 0.77827 1.00000
N24 N 0.43398 0.47044 0.63465 1.00000
N25 N 0.43634 0.67162 0.43460 1.00000
N26 N 0.41727 0.82806 0.31071 1.00000
N27 N 0.38878 0.02727 0.10158 1.00000
N28 N 0.55577 0.65612 0.96997 1.00000
N29 N 0.59704 0.85531 0.77827 1.00000
N30 N 0.56602 0.97044 0.63465 1.00000
N31 N 0.56366 0.17162 0.43460 1.00000
N32 N 0.58273 0.32806 0.31071 1.00000
N33 N 0.61122 0.52727 0.10158 1.00000
N34 N 0.64467 0.57521 0.78733 1.00000
N35 N 0.66013 0.90463 0.45231 1.00000
N36 N 0.63698 0.24894 0.12262 1.00000
O1 O 0.74322 0.32308 0.67806 1.00000
O2 O 0.74315 0.67077 0.31852 1.00000
O3 O 0.91563 0.33629 0.02402 1.00000
O4 O 0.08437 0.83629 0.02402 1.00000
O5 O 0.25678 0.82308 0.67806 1.00000
O6 O 0.25685 0.17077 0.31852 1.00000
