Final Magnetic Moment0.000 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-2.854 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.219 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 237.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 237.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 79.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 158.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 237.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 79.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 316.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 79.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 316.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 316.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 316.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 181.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 79.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 79.2 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 237.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 316.7 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 316.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 158.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 237.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 79.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 237.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 158.3 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 237.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 237.5 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 158.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 158.3 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 316.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 79.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 237.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3CrB4O9 (mp-761306) | 0.5643 | 0.143 | 4 |
Li3FeB4O9 (mp-761291) | 0.5852 | 0.158 | 4 |
Li3VB4O9 (mp-770148) | 0.6199 | 0.112 | 4 |
Li3Mn(BO2)5 (mp-771291) | 0.5817 | 0.198 | 4 |
Li3MnB4O9 (mp-771178) | 0.5699 | 0.167 | 4 |
Na2AsPCO7 (mp-767546) | 0.7182 | 0.010 | 5 |
Li2FeAsCO7 (mp-771469) | 0.7189 | 0.023 | 5 |
Li2CoCSO7 (mp-772371) | 0.7153 | 0.062 | 5 |
Li2FeSiCO7 (mp-772473) | 0.6961 | 0.098 | 5 |
Li2MnPCO7 (mp-25563) | 0.6771 | 0.012 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Na_pv Li_sv B O |
Final Energy/Atom-7.2013 eV |
Corrected Energy-348.1135 eV
-348.1135 eV = -331.2585 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)
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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)