Final Magnetic Moment0.843 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-2.499 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.186 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 + Li6V3P8O29 + LiMnPO4 + Li3PO4 |
Band Gap0.001 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] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 246.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 275.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 308.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 275.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 246.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 308.3 |
AlN (mp-661) | <0 0 1> | <1 -1 -1> | 235.8 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 308.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 243.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 -1> | 235.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 275.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 308.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 138.3 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 104.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 209.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.7 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 235.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 275.2 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 209.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 275.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 61.7 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 308.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 277.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 243.1 |
BN (mp-984) | <0 0 1> | <0 1 0> | 206.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 -1> | 235.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 61.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 246.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 210.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 243.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 137.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 185.0 |
CdTe (mp-406) | <1 1 0> | <1 -1 -1> | 314.5 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 137.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 210.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.0 |
MgO (mp-1265) | <1 1 0> | <1 -1 0> | 207.5 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 275.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 308.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 308.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 61.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 206.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 275.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 185.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 185.0 |
PbS (mp-21276) | <1 1 0> | <1 -1 1> | 104.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 -1 0> | 276.6 |
Ni (mp-23) | <1 1 0> | <1 -1 1> | 104.8 |
InSb (mp-20012) | <1 1 0> | <1 -1 -1> | 314.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.3 |
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 |
---|---|---|---|
Li4V5O12 (mp-851075) | 0.4510 | 0.069 | 3 |
FeSiO3 (mp-650392) | 0.5271 | 0.821 | 3 |
MgSiO3 (mp-1020115) | 0.4936 | 0.031 | 3 |
FeSiO3 (mp-562679) | 0.4977 | 0.017 | 3 |
MnSiO3 (mp-25041) | 0.5089 | 0.016 | 3 |
Mg4Sc3(SiO3)8 (mp-773046) | 0.4170 | 0.083 | 4 |
LiCrP2O7 (mp-31642) | 0.4433 | 0.016 | 4 |
Li3Ti2(PO4)3 (mp-758310) | 0.4352 | 0.075 | 4 |
Li2V(PO4)2 (mp-699314) | 0.3722 | 0.056 | 4 |
LiVP2O7 (mp-32411) | 0.4196 | 0.004 | 4 |
Li3MnV(PO4)3 (mp-770120) | 0.3661 | 0.045 | 5 |
Li7Sc9Fe(SiO3)20 (mp-851054) | 0.3830 | 0.060 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.3112 | 0.225 | 5 |
Li3MnV(PO4)3 (mp-770222) | 0.3009 | 0.051 | 5 |
Li2MnV(PO4)3 (mp-770135) | 0.3703 | 0.216 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.6647 | 0.173 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.6224 | 0.059 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6389 | 0.257 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4649 | 0.331 | 6 |
Ca2MnAl2Si3HO13 (mp-745107) | 0.6719 | 0.075 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6037 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv P O |
Final Energy/Atom-6.8892 eV |
Corrected Energy-299.1506 eV
-299.1506 eV = -275.5700 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 6.7257 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)