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 OrderingNon-magnetic |
Formation Energy / Atom-2.541 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density2.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVP2O7 + VPO5 + O2 + LiPO3 |
Band Gap0.960 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 248.1 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 162.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 138.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 138.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 248.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 138.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 248.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 138.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 165.4 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 165.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 248.1 |
WS2 (mp-224) | <1 0 0> | <0 1 0> | 138.7 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 138.7 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 165.4 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 165.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 248.1 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 165.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 248.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 248.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 165.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 165.4 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 248.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 138.7 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 138.7 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 1> | 161.6 |
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 |
---|---|---|---|
Li3V3P8O29 (mp-766066) | 0.1137 | 0.054 | 4 |
Li3V3P8O29 (mp-761830) | 0.1546 | 0.052 | 4 |
Li3V3P8O29 (mp-764118) | 0.1452 | 0.052 | 4 |
Li3V3P8O29 (mp-764121) | 0.1463 | 0.049 | 4 |
Li3V3P8O29 (mp-765983) | 0.1493 | 0.051 | 4 |
Cr19O48 (mp-780521) | 0.6054 | 0.082 | 2 |
Cr19O48 (mp-850874) | 0.5769 | 0.095 | 2 |
Mn7Cr12O48 (mp-774029) | 0.6007 | 0.068 | 3 |
Ni5(P2O7)4 (mp-705436) | 0.5867 | 0.119 | 3 |
Cr4P7O24 (mp-585323) | 0.6153 | 0.019 | 3 |
Co5(P3O11)2 (mp-31617) | 0.5977 | 0.028 | 3 |
Ni4P7O24 (mp-504245) | 0.5940 | 0.091 | 3 |
Li2ZnCr3(SO4)6 (mp-774007) | 0.5560 | 0.024 | 5 |
Li2Cr3Ni(SO4)6 (mp-772687) | 0.5677 | 0.027 | 5 |
LiVCr(P2O7)2 (mp-765165) | 0.5791 | 0.010 | 5 |
Li2MnV(PO4)3 (mp-771372) | 0.5509 | 0.033 | 5 |
Li2MnV(PO4)3 (mp-770179) | 0.5475 | 0.029 | 5 |
FeBP2H5NO9 (mp-766957) | 0.6336 | 0.000 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.5662 | 0.040 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5876 | 0.001 | 6 |
VBP2H5NO9 (mp-25798) | 0.6536 | 0.000 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6771 | 0.022 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.5463 | 0.002 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6931 | 0.000 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-7.0506 eV |
Corrected Energy-657.1803 eV
-657.1803 eV = -606.3555 eV (uncorrected energy) - 40.7328 eV (MP Anion Correction) - 10.0920 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)