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-2.746 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiV2O7 + Li3VO4 + TiO2 |
Band Gap2.285 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 245.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 142.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 160.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 111.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 138.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 111.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 138.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 111.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.9 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 180.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 163.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 223.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 138.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 142.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 138.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.7 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 245.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 230.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 142.0 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 245.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 163.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.9 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 245.7 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 160.5 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 245.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 163.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 138.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 142.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 142.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 115.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 223.3 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 111.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 81.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 160.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 163.8 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 115.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 142.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 160.5 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 115.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 245.7 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 245.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 111.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 160.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 163.8 |
GaTe (mp-542812) | <0 0 1> | <0 1 0> | 223.3 |
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 |
---|---|---|---|
V4Cr2O13 (mp-851269) | 0.5380 | 0.007 | 3 |
V5FeO12 (mp-777454) | 0.5610 | 0.069 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.5605 | 0.038 | 3 |
Cr2P4O13 (mp-562181) | 0.5601 | 0.011 | 3 |
V5CrO12 (mp-776198) | 0.4759 | 0.072 | 3 |
LiTi2(PO4)3 (mp-774579) | 0.3861 | 0.014 | 4 |
LiV2(PO4)3 (mp-762630) | 0.3516 | 0.017 | 4 |
NaFe4(MoO4)5 (mp-566375) | 0.3621 | 0.001 | 4 |
LiTi2(PO4)3 (mp-774539) | 0.3696 | 0.007 | 4 |
LiMn2(PO4)3 (mp-762717) | 0.3601 | 0.038 | 4 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.4277 | 0.037 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.4182 | 0.024 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.3886 | 0.017 | 5 |
LiMgAl3(SeO4)6 (mp-532676) | 0.3291 | 0.008 | 5 |
NaMg3Al(MoO4)5 (mp-561496) | 0.3961 | 0.007 | 5 |
LiVCrP2(O4F)2 (mp-767689) | 0.5267 | 0.009 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.5169 | 0.059 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5256 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.5253 | 0.009 | 6 |
LiVCrP2(O4F)2 (mp-765077) | 0.5352 | 0.008 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6989 | 0.002 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.7933 eV |
Corrected Energy-615.0084 eV
-615.0084 eV = -561.1145 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 20.1840 eV (MP Advanced 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)