Tags: Lithium niobium oxide

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
Formation Energy / Atom
-2.879 eV

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

Energy Above Hull / Atom
0.021 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.

4.19 g/cm3

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

Decomposes To
Band Gap
3.816 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
R3 [148]
-R 3
Point Group
Crystal System
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

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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%)


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.

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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiMnO3 (mp-819025) 0.1146 0.000 3
VCuO3 (mp-504580) 0.1582 0.069 3
TiZnO3 (mp-1078470) 0.2407 0.055 3
TiMnO3 (mp-19082) 0.1070 0.000 3
TiZnO3 (mp-14142) 0.1296 0.028 3
Li3MnNb4O12 (mp-782651) 0.4139 0.032 4
Li3Nb4NiO12 (mp-772009) 0.3714 0.080 4
Li3Nb4FeO12 (mp-771984) 0.3774 0.051 4
Li13Nb14ZnO42 (mp-768142) 0.3504 0.008 4
LiCoOF2 (mp-849507) 0.3268 0.151 4
Sc2O3 (mp-755313) 0.4660 0.039 2
Y2O3 (mp-754759) 0.4573 0.051 2
Cr3N2 (mp-1014444) 0.4396 0.152 2
Ga2O3 (mp-1243) 0.4543 0.030 2
In2O3 (mp-22323) 0.4540 0.029 2
Li4NbTe2WO12 (mp-763988) 0.6708 0.075 5
Li4Fe2TeWO12 (mp-768021) 0.5563 0.085 5
Li4Cr2TeWO12 (mp-775566) 0.6335 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.6234 0.058 5
Li4V2CrTeO12 (mp-775632) 0.6809 0.104 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

LiNbO3 films were deposited by PLD from LiNbO3 crystalline or from three different stoichiometric or Li-enriched LiNbO3 targets. Polycrystalline films were prepared on SiO2/Si or sapphire substrates a [...]
Congruent pure and MgO doped LiNbO3 crystals were grown using Czochralski method along c -axis. The congruent composition was selected as [Li]/[Nb]=48.4/51.6. The notations and doping [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition LiNbO3.

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Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
VASP PAW: Li_sv Nb_pv O
Final Energy/Atom
-7.8374 eV
Corrected Energy
-82.4963 eV
Uncorrected energy = -78.3743 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -82.4963 eV

Detailed input parameters and outputs for all calculations

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  • Lithium niobium oxide

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)