Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.069 eVThe 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. |
Density4.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNb3O8 + LaNbO4 |
Band Gap1.281 eVIn 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. |
Hermann MauguinP4/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 330.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 110.3 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 275.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 189.7 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 213.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 142.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 158.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 45.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 225.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 158.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 252.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 220.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 180.6 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 285.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 90.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 55.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 135.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 191.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 90.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 126.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 213.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 225.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 45.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 63.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 31.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 45.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 316.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 252.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 165.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 45.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 275.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 252.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 284.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 31.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 45.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 55.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 316.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 225.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 270.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 330.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 316.1 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuTa2O6 (mp-20092) | 0.1231 | 0.016 | 3 |
KCrF3 (mp-566131) | 0.5283 | 0.022 | 3 |
MnNF3 (mp-1078939) | 0.5844 | 1.042 | 3 |
SrTa2O7 (mp-1095131) | 0.1830 | 0.505 | 3 |
SrHfO3 (mp-13108) | 0.5788 | 0.033 | 3 |
Li5CuSO2 (mp-755243) | 0.3329 | 0.052 | 4 |
BaLaMn2O6 (mp-19245) | 0.4470 | 0.113 | 4 |
BaPrMn2O6 (mp-19274) | 0.4326 | 0.031 | 4 |
BaPr(CoO3)2 (mp-24856) | 0.4087 | 0.087 | 4 |
BaNdMn2O6 (mp-25004) | 0.4276 | 0.040 | 4 |
Ba4La6Mn(Co3O10)3 (mp-744975) | 0.5180 | 0.165 | 5 |
NaSr8NdTi10O30 (mp-695470) | 0.5242 | 0.011 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.5479 | 0.065 | 5 |
NaLaMgWO6 (mp-566983) | 0.4457 | 0.027 | 5 |
Ba3La7Mn(Co3O10)3 (mp-704461) | 0.5548 | 0.147 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.4444 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv La Nb_pv O |
Final Energy/Atom-8.5701 eV |
Corrected Energy-162.5066 eV
Uncorrected energy = -154.2626 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -162.5066 eV
|
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)