material

P2O3

ID:

mp-368

DOI:

10.17188/1207231

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Tetraphosphorus(III) oxide High pressure experimental phase Tetraphosphorus hexaoxide

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.974 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.091 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
1.89 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
P2O5 + P
Band Gap
3.827 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 304.9
GaTe (mp-542812) <0 0 1> <1 0 0> 304.9
ZnO (mp-2133) <0 0 1> <0 1 0> 272.5
BN (mp-984) <1 0 0> <0 1 0> 136.3
CdS (mp-672) <1 0 1> <0 1 0> 227.1
ZnSe (mp-1190) <1 1 1> <1 1 0> 228.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 182.9
GaAs (mp-2534) <1 1 1> <1 1 0> 228.1
MoS2 (mp-1434) <0 0 1> <0 1 0> 272.5
WS2 (mp-224) <0 0 1> <0 1 0> 272.5
Mg (mp-153) <0 0 1> <0 1 0> 272.5
NaCl (mp-22862) <1 1 0> <1 0 -1> 137.7
Fe3O4 (mp-19306) <1 1 0> <1 0 -1> 206.6
TePb (mp-19717) <1 1 0> <1 1 0> 304.1
Cu (mp-30) <1 0 0> <1 0 0> 182.9
MgO (mp-1265) <1 1 0> <1 0 -1> 206.6
Ge (mp-32) <1 1 1> <1 1 0> 228.1
Te2W (mp-22693) <1 1 1> <0 1 0> 227.1
Cu (mp-30) <1 1 0> <1 0 0> 182.9
Ni (mp-23) <1 0 0> <1 1 1> 211.2
C (mp-66) <1 1 0> <1 0 0> 182.9
Te2Mo (mp-602) <0 0 1> <1 1 -1> 165.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 95.3
NdGaO3 (mp-3196) <0 0 1> <1 0 -1> 275.5
SiC (mp-11714) <0 0 1> <1 1 -1> 82.5
GdScO3 (mp-5690) <0 1 1> <0 1 0> 272.5
SiC (mp-7631) <0 0 1> <1 1 -1> 82.5
PbS (mp-21276) <1 1 0> <1 0 -1> 206.6
SiC (mp-8062) <1 1 1> <1 1 -1> 165.0
TbScO3 (mp-31119) <0 1 1> <0 1 0> 272.5
MgO (mp-1265) <1 1 1> <0 0 1> 282.7
ZnO (mp-2133) <1 0 0> <1 1 1> 105.6
ZrO2 (mp-2858) <0 1 0> <1 1 -1> 82.5
ZrO2 (mp-2858) <1 1 0> <1 0 -1> 275.5
TiO2 (mp-2657) <1 0 0> <0 1 1> 217.6
WS2 (mp-224) <1 0 0> <1 1 0> 228.1
MgO (mp-1265) <1 0 0> <1 0 0> 182.9
GaN (mp-804) <0 0 1> <1 0 1> 285.9
AlN (mp-661) <1 0 0> <1 0 -1> 206.6
TiO2 (mp-2657) <0 0 1> <0 1 1> 217.6
Te2Mo (mp-602) <1 1 1> <0 0 1> 282.7
DyScO3 (mp-31120) <0 1 1> <0 1 0> 272.5
InP (mp-20351) <1 0 0> <0 0 1> 282.7
BN (mp-984) <1 0 1> <1 0 1> 285.9
C (mp-48) <0 0 1> <0 0 1> 169.6
C (mp-66) <1 1 1> <0 1 1> 290.1
SiC (mp-8062) <1 0 0> <0 1 1> 290.1
NaCl (mp-22862) <1 1 1> <1 1 0> 228.1
MgF2 (mp-1249) <1 0 1> <1 1 1> 105.6
TePb (mp-19717) <1 0 0> <0 1 1> 217.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
6 2 2 0 1 0
2 7 -0 0 -0 0
2 -0 6 0 -0 0
0 0 0 1 0 -1
1 -0 -0 0 2 0
0 0 0 -1 0 2
Compliance Tensor Sij (10-12Pa-1)
264.2 -78.3 -78.7 0 -177.4 0
-78.3 177.3 25.7 0 64.9 0
-78.7 25.7 195.8 0 68.4 0
0 0 0 991.8 0 467.2
-177.4 64.9 68.4 0 600.7 0
0 0 0 467.2 0 699.1
Shear Modulus GV
2 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
3 GPa
Elastic Anisotropy
2.01
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
S4N5Cl (mp-606912) 0.7239 0.292 3
SbAsO3 (mp-28109) 0.5581 0.000 3
NaAs4BrO6 (mp-559786) 0.7320 0.000 4
Ce2O3 (mp-20169) 0.7041 0.812 2
S5N6 (mp-1419) 0.6206 0.234 2
As2O3 (mp-2184) 0.3868 0.010 2
As2O3 (mp-1581) 0.3929 0.000 2
As2O3 (mp-1582) 0.4166 0.007 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O P
Final Energy/Atom
-6.6756 eV
Corrected Energy
-141.9403 eV
-141.9403 eV = -133.5128 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 62026
  • 24407
Submitted by
User remarks:
  • High pressure experimental phase
  • Tetraphosphorus hexaoxide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)