Final Magnetic Moment2.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.722 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.009 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8V3P8O29 |
Band Gap0.635 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 136.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 136.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 169.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 169.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 169.5 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 136.5 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 169.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 169.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 169.5 |
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 |
---|---|---|---|
Fe5(P3O11)2 (mp-31872) | 0.6158 | 0.366 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.6518 | 0.001 | 3 |
Cr2P4O13 (mp-562181) | 0.6471 | 0.011 | 3 |
MgV3O8 (mp-705857) | 0.6422 | 0.009 | 3 |
V4Si4O13 (mp-768099) | 0.6515 | 0.159 | 3 |
Li8V3P8O29 (mp-761679) | 0.2244 | 0.000 | 4 |
Li7V3P8O29 (mp-765369) | 0.2669 | 0.028 | 4 |
Li9V3P8O29 (mp-765422) | 0.2037 | 0.109 | 4 |
Li9V3P8O29 (mp-764191) | 0.2981 | 0.021 | 4 |
Li9V3P8O29 (mp-764129) | 0.2340 | 0.041 | 4 |
Li2MnV(PO4)3 (mp-771376) | 0.4221 | 0.030 | 5 |
Li2MnV(PO4)3 (mp-770134) | 0.4239 | 0.028 | 5 |
Li2MnV(PO4)3 (mp-779088) | 0.4643 | 0.036 | 5 |
Li3Ti3Fe(PO4)6 (mp-743728) | 0.4940 | 0.013 | 5 |
Li2MnV(PO4)3 (mp-770223) | 0.4869 | 0.225 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.5236 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-744690) | 0.6284 | 0.193 | 6 |
NaLi5Ti3Cr3(PO4)9 (mp-744549) | 0.6347 | 0.059 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6751 | 0.114 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.6231 | 0.041 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7076 | 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-6.9704 eV |
Corrected Energy-719.9876 eV
-719.9876 eV = -669.1628 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)