Final Magnetic Moment15.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.615 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.043 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVP + LiVPO4 + Li3PO4 + VPO4 |
Band Gap2.143 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 1 0> | <0 0 1> | 217.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 171.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 217.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 294.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 249.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.5 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 98.1 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 290.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 256.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 124.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 153.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 217.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 256.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 290.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 217.5 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 124.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 256.5 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 256.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 85.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 98.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 294.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 217.5 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 -1> | 294.3 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 171.0 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 256.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 217.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 294.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 294.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 217.5 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 124.5 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 217.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 1> | 153.4 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 256.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 217.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 217.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 256.5 |
C (mp-48) | <0 0 1> | <1 0 -1> | 294.3 |
WSe2 (mp-1821) | <1 0 0> | <1 0 -1> | 98.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 217.5 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 124.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 -1> | 196.2 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 1> | 249.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 171.0 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 294.3 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 217.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 217.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 -1> | 294.3 |
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 |
---|---|---|---|
NaPO3 (mp-864891) | 0.6151 | 0.002 | 3 |
NaAsO3 (mp-17868) | 0.4924 | 0.002 | 3 |
Na5P3O10 (mp-557529) | 0.6139 | 0.005 | 3 |
Lu6Ge4O17 (mp-28216) | 0.6080 | 0.000 | 3 |
Fe3P3O11 (mp-705032) | 0.6446 | 0.356 | 3 |
Li4Co5(P3O11)2 (mp-31615) | 0.1944 | 0.103 | 4 |
Li4Mn5(P3O11)2 (mp-540032) | 0.2467 | 0.032 | 4 |
Li4Fe5(P3O11)2 (mp-31812) | 0.2032 | 0.055 | 4 |
Li4Ni5(P3O11)2 (mp-504233) | 0.1712 | 0.075 | 4 |
Li4Co5(P3O11)2 (mp-585331) | 0.1945 | 0.103 | 4 |
Li2Mn2P2O7F2 (mp-770546) | 0.6447 | 0.095 | 5 |
LiMnPO4F (mp-762774) | 0.6207 | 0.324 | 5 |
Li2Cr2P2O7F2 (mp-762725) | 0.6378 | 0.057 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.6433 | 0.018 | 5 |
MgNiSbP2O9 (mvc-8327) | 0.6542 | 0.139 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6795 | 0.026 | 6 |
NaInBP2HO9 (mp-757312) | 0.7183 | 0.013 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6395 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.2233 eV |
Corrected Energy-581.7530 eV
Uncorrected energy = -534.5250 eV
Composition-based energy adjustment (-0.687 eV/atom x 44.0 atoms) = -30.2280 eV
Composition-based energy adjustment (-1.700 eV/atom x 10.0 atoms) = -17.0000 eV
Corrected energy = -581.7530 eV
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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)