P4O9
Alexandria ALEXAlex-ID: agm005238979 · Space group: R-3c (#167)
Basic Information
Formula
P4O9
Alex-ID
agm005238979
Elements
2
Sites
52
Space group
R-3c (#167)
Crystal system
trigonal
Volume
778.77
ų
Cell a
10.4692
Å
Cell b
10.4692
Å
Cell c
10.4692
Å
α angle
58.24
°
β angle
58.24
°
γ angle
58.24
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
P4O9
P
16.00 · 30.8%
O
36.00 · 69.2%
Energy & Stability
Energy above hull
0.0051
eV/atom
Formation energy
-2.3589
eV/atom
Corrected total energy
-387.7137
eV
Raw total energy
-362.4312
eV
Electronic Structure
Indirect band gap
5.5789
eV
Direct band gap
5.6324
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A4B9_15_spg167
Decomposition
P2O5 P
Computed at
2022-12-16 11:04:04.991264
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: agm005238979).
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 agm005238979
data_agm005238979
_cell_length_a 10.46925
_cell_length_b 10.46925
_cell_length_c 10.46925
_cell_angle_alpha 58.24489
_cell_angle_beta 58.24489
_cell_angle_gamma 58.24489
_cell_volume 778.77025
_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 0.57576 0.57576 0.57576 1.00000
P2 P 0.92424 0.92424 0.92424 1.00000
P3 P 0.42424 0.42424 0.42424 1.00000
P4 P 0.07576 0.07576 0.07576 1.00000
P5 P 0.72630 0.79319 0.48612 1.00000
P6 P 0.79319 0.48612 0.72630 1.00000
P7 P 0.48612 0.72630 0.79319 1.00000
P8 P 0.70681 0.77370 0.01388 1.00000
P9 P 0.77370 0.01388 0.70681 1.00000
P10 P 0.01388 0.70681 0.77370 1.00000
P11 P 0.27370 0.20681 0.51388 1.00000
P12 P 0.20681 0.51388 0.27370 1.00000
P13 P 0.51388 0.27370 0.20681 1.00000
P14 P 0.29319 0.22630 0.98612 1.00000
P15 P 0.22630 0.98612 0.29319 1.00000
P16 P 0.98612 0.29319 0.22630 1.00000
O1 O 0.65856 0.71978 0.44397 1.00000
O2 O 0.71978 0.44397 0.65856 1.00000
O3 O 0.44397 0.65856 0.71978 1.00000
O4 O 0.78022 0.84144 0.05603 1.00000
O5 O 0.84144 0.05603 0.78022 1.00000
O6 O 0.05603 0.78022 0.84144 1.00000
O7 O 0.34144 0.28022 0.55603 1.00000
O8 O 0.28022 0.55603 0.34144 1.00000
O9 O 0.55603 0.34144 0.28022 1.00000
O10 O 0.21978 0.15856 0.94397 1.00000
O11 O 0.15856 0.94397 0.21978 1.00000
O12 O 0.94397 0.21978 0.15856 1.00000
O13 O 0.57612 0.84768 0.63597 1.00000
O14 O 0.84768 0.63597 0.57612 1.00000
O15 O 0.63597 0.57612 0.84768 1.00000
O16 O 0.65232 0.92388 0.86403 1.00000
O17 O 0.92388 0.86403 0.65232 1.00000
O18 O 0.86403 0.65232 0.92388 1.00000
O19 O 0.42388 0.15232 0.36403 1.00000
O20 O 0.15232 0.36403 0.42388 1.00000
O21 O 0.36403 0.42388 0.15232 1.00000
O22 O 0.34768 0.07612 0.13597 1.00000
O23 O 0.07612 0.13597 0.34768 1.00000
O24 O 0.13597 0.34768 0.07612 1.00000
O25 O 0.79187 0.91824 0.35856 1.00000
O26 O 0.91824 0.35856 0.79187 1.00000
O27 O 0.35856 0.79187 0.91824 1.00000
O28 O 0.58176 0.70813 0.14144 1.00000
O29 O 0.70813 0.14144 0.58176 1.00000
O30 O 0.14144 0.58176 0.70813 1.00000
O31 O 0.20813 0.08176 0.64144 1.00000
O32 O 0.08176 0.64144 0.20813 1.00000
O33 O 0.64144 0.20813 0.08176 1.00000
O34 O 0.41824 0.29187 0.85856 1.00000
O35 O 0.29187 0.85856 0.41824 1.00000
O36 O 0.85856 0.41824 0.29187 1.00000
