material

Nb2O5

ID:

mp-1201852


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
NM
Formation Energy / Atom
-3.089 eV

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

Energy Above Hull / Atom
0.000 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
4.29 g/cm3

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

Decomposes To
Stable
Band Gap
1.923 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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%)

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Synthesis Descriptions

The nominal composition of the glass used in this study based on G4: 20[3.3CaO7B2O35SiO2] and 80[SrOBaO2Nb2O5](wt%). Nucleating of Cr2O3, BaF2, ZrO2, CaF2 and CeO2 was added to the base glass comp [...]
A NiCuZn ferrite with composition of (Ni0.15Cu0.2Zn0.65O)1.02(Fe2O3)0.98 was prepared by the conventional solid state reaction method. The raw materials of NiO, CuO, ZnO and Fe2O3 with purities higher [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Nb2O5.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Nb_pv O
Final Energy/Atom
-9.0024 eV
Corrected Energy
-532.2284 eV
-532.2284 eV = -504.1368 eV (uncorrected energy) - 28.0916 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25750
Submitted by
User remarks:
  • Niobium oxide - N

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)