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 OrderingAFM |
Formation Energy / Atom-2.439 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi11V8(PO4)12 + LiV(CO3)2 + V2O3 + Li3PO4 + C |
Band Gap2.835 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/m [11] |
Hall-P 2yb |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 132.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 248.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 296.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 296.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 68.6 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 241.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 169.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 212.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 310.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 310.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 124.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 198.5 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 300.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 297.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 215.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 124.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 -1> | 186.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 169.7 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 205.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 165.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 282.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 296.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 310.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 186.1 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 339.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 212.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 296.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 -1> | 186.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 211.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 198.5 |
MoS2 (mp-1434) | <1 1 1> | <1 1 -1> | 225.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 165.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 248.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 132.3 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 310.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 296.9 |
SiC (mp-7631) | <1 1 0> | <1 0 -1> | 248.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 296.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 296.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 186.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 198.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 264.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 212.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 282.0 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 211.7 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 225.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 296.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 169.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 165.4 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.6655 | 0.091 | 4 |
Li3Si2BiO7 (mp-863427) | 0.7482 | 0.085 | 4 |
Li3Cr(BO3)2 (mp-765262) | 0.7395 | 0.024 | 4 |
MgMnPO5 (mvc-3301) | 0.7491 | 0.050 | 4 |
Li3V2(GeO5)2 (mp-25634) | 0.7288 | 0.064 | 4 |
Li3VPCO7 (mp-767894) | 0.3016 | 0.088 | 5 |
Li3CoPCO7 (mp-25490) | 0.2134 | 0.039 | 5 |
Li3FePCO7 (mp-25536) | 0.2338 | 0.040 | 5 |
Li3NiPCO7 (mp-25612) | 0.1879 | 0.037 | 5 |
Li3TiPCO7 (mp-25462) | 0.0912 | 0.282 | 5 |
Li12VCo3P4(CO7)4 (mp-767844) | 0.2475 | 0.049 | 6 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.2355 | 0.095 | 6 |
Li12VNi3P4(CO7)4 (mp-767733) | 0.2473 | 0.047 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.2519 | 0.132 | 6 |
Li6VFeP2(CO7)2 (mp-767284) | 0.2412 | 0.055 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P C O |
Final Energy/Atom-6.8611 eV |
Corrected Energy-382.8155 eV
Uncorrected energy = -356.7795 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -382.8155 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)