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-2.531 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVPO5 + VP2O7 + LiPO3 + O2 |
Band Gap0.739 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%)
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 0 0> | <0 0 1> | 247.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 138.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 137.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 137.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 247.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 137.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 247.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 137.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 138.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 247.7 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 247.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 247.7 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.1 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 138.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 247.7 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 137.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 165.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 247.7 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 137.7 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.1 |
C (mp-48) | <1 0 1> | <1 -1 1> | 160.8 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 137.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 137.7 |
Al2O3 (mp-1143) | <0 0 1> | <1 -1 1> | 160.8 |
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 |
---|---|---|---|
V(PO3)3 (mp-705305) | 0.4971 | 0.163 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.5114 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.5127 | 0.353 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.5359 | 0.258 | 3 |
Cr(PO3)3 (mp-694576) | 0.5280 | 0.132 | 3 |
Li3V3P8O29 (mp-849447) | 0.1816 | 0.052 | 4 |
Li3V3P8O29 (mp-849434) | 0.1452 | 0.053 | 4 |
Li3V3P8O29 (mp-764076) | 0.1537 | 0.051 | 4 |
Li3V3P8O29 (mp-764071) | 0.1496 | 0.051 | 4 |
Li3V3P8O29 (mp-764066) | 0.1448 | 0.049 | 4 |
Cr19O48 (mp-850874) | 0.5478 | 0.167 | 2 |
V5O12 (mp-776915) | 0.7309 | 0.032 | 2 |
Cr19O48 (mp-780521) | 0.5551 | 0.085 | 2 |
Cr8O21 (mp-565489) | 0.7495 | 0.040 | 2 |
FeP3H5NO10 (mp-743646) | 0.6793 | 0.084 | 5 |
MgVFeMo3O14 (mp-705896) | 0.6618 | 0.124 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.5724 | 0.061 | 5 |
SnP4H8N2O13 (mp-603633) | 0.5302 | 0.010 | 5 |
TiP4H8N2O13 (mp-603612) | 0.6505 | 0.026 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.6655 | 0.039 | 6 |
RbScBP2HO9 (mp-23809) | 0.6928 | 0.000 | 6 |
CsAlBP2HO9 (mp-542129) | 0.7083 | 0.000 | 6 |
RbAlBP2HO9 (mp-542130) | 0.6907 | 0.000 | 6 |
NaMgAl3Si8(HO6)4 (mp-1094103) | 0.6223 | 0.025 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6537 | 0.050 | 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-7.0515 eV |
Corrected Energy-656.4714 eV
Uncorrected energy = -606.4254 eV
Composition-based energy adjustment (-0.687 eV/atom x 58.0 atoms) = -39.8460 eV
Composition-based energy adjustment (-1.700 eV/atom x 6.0 atoms) = -10.2000 eV
Corrected energy = -656.4714 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)