Final Magnetic Moment9.000 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-2.616 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density2.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO4 + VPO4 + VP + Li3PO4 |
Band Gap2.244 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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 1 0> | <0 0 1> | 213.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 142.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 186.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 199.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 213.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 142.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 284.3 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 116.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 232.2 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 232.2 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 199.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 71.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 213.2 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 116.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 284.3 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 199.5 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 116.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 213.2 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 213.2 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 213.2 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 199.5 |
SiC (mp-11714) | <1 0 1> | <0 1 0> | 232.2 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 213.2 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 213.2 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 213.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 199.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 284.3 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 199.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 199.5 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 213.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 71.1 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 232.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 71.1 |
TiO2 (mp-390) | <1 1 0> | <0 0 1> | 213.2 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 199.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 142.2 |
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 |
---|---|---|---|
NaPO3 (mp-864891) | 0.5629 | 0.002 | 3 |
NaAsO3 (mp-17868) | 0.4741 | 0.002 | 3 |
Na5P3O10 (mp-557529) | 0.5516 | 0.005 | 3 |
LiBeH3 (mp-570218) | 0.6362 | 0.000 | 3 |
LiBeH3 (mp-24817) | 0.6215 | 0.003 | 3 |
Li4Co3P4O15 (mp-778636) | 0.3706 | 0.055 | 4 |
Li4Cr3P4O15 (mp-773417) | 0.3518 | 0.207 | 4 |
Li4Cu5(P3O11)2 (mp-761187) | 0.3579 | 0.065 | 4 |
Li4Fe3P4O15 (mp-705404) | 0.2947 | 0.235 | 4 |
Li4Co5(P3O11)2 (mp-31615) | 0.4039 | 0.103 | 4 |
KNaZnP2O7 (mp-554157) | 0.6331 | 0.000 | 5 |
Na2TiFe5(Si3O10)2 (mp-566861) | 0.6398 | 0.282 | 5 |
SrZnNi(PO4)2 (mvc-16452) | 0.6588 | 0.012 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.6670 | 0.014 | 5 |
SrMgNi(PO4)2 (mvc-2996) | 0.6436 | 0.019 | 5 |
CaMg2TiAl2SiO10 (mp-534863) | 0.6397 | 0.026 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6914 | 0.000 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7101 | 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-7.0455 eV |
Corrected Energy-795.0578 eV
-795.0578 eV = -732.7364 eV (uncorrected energy) - 42.1374 eV (MP Anion Correction) - 20.1840 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)