Final Magnetic Moment1.000 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-2.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.115 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVP2O7 + LiPO3 + V(PO3)3 + P |
Band Gap1.525 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 0 1> | <0 1 0> | 283.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 188.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 283.3 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 283.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 283.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 255.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 283.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 255.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 255.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 255.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 255.0 |
BN (mp-984) | <1 0 0> | <0 1 1> | 254.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 255.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 283.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 255.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 255.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 85.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 188.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 255.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 255.0 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 254.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 255.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 283.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 255.0 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 283.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 188.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 255.0 |
Si (mp-149) | <1 1 0> | <0 0 1> | 85.0 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 283.3 |
C (mp-48) | <0 0 1> | <1 1 0> | 173.8 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 255.0 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 254.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 170.0 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 255.0 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 188.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 255.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 188.4 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 255.0 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 255.0 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 188.4 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 283.3 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 255.0 |
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 |
---|---|---|---|
Si2TeO7 (mvc-4099) | 0.4748 | 0.298 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.4358 | 0.134 | 3 |
Ni3P3O11 (mp-585435) | 0.4973 | 0.129 | 3 |
Mn5(P3O11)2 (mp-705036) | 0.4653 | 0.065 | 3 |
Co3(P2O7)2 (mp-540500) | 0.4997 | 0.122 | 3 |
Li2Ni(PO3)4 (mp-861589) | 0.4277 | 0.094 | 4 |
LiP4WO12 (mp-763402) | 0.3635 | 0.091 | 4 |
Li2P4WO13 (mp-762217) | 0.4227 | 0.061 | 4 |
LiCo(PO3)3 (mp-585175) | 0.4057 | 0.064 | 4 |
LiMn5(P2O7)4 (mp-704252) | 0.3628 | 0.203 | 4 |
LiMnV(P2O7)2 (mp-764488) | 0.5299 | 0.102 | 5 |
LiMnV(P2O7)2 (mp-764454) | 0.5040 | 0.007 | 5 |
LiMnV(P2O7)2 (mp-766110) | 0.5186 | 0.086 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.5282 | 0.000 | 5 |
LiVFe(P2O7)2 (mp-765110) | 0.5107 | 0.001 | 5 |
InBP2H5NO9 (mp-752709) | 0.6820 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.6164 | 0.003 | 6 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.6344 | 0.030 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6925 | 0.041 | 6 |
NaInBP2HO9 (mp-757312) | 0.6592 | 0.013 | 6 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.7227 | 0.000 | 7 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6104 | 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-6.9683 eV |
Corrected Energy-569.3644 eV
Uncorrected energy = -529.5884 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -569.3644 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)