Final Magnetic Moment8.149 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 / Atom0.027 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoP2O7 + Li4P2O7 + LiMo2(PO4)3 |
Band Gap1.822 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 MauguinP421c [114] |
HallP 4 2n |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 272.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 272.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 272.3 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 128.4 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.6 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 256.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 272.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 272.3 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 128.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 181.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 181.6 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 128.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 256.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 196.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 272.3 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 181.6 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 128.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 196.7 |
Au (mp-81) | <1 1 0> | <1 0 0> | 272.3 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 90.8 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 272.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 196.7 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 181.6 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 196.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 272.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 181.6 |
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 |
---|---|---|---|
MnSiO3 (mp-699377) | 0.6750 | 0.082 | 3 |
CdGeO3 (mp-7588) | 0.7176 | 0.042 | 3 |
P4W3O14 (mvc-1031) | 0.7438 | 0.315 | 3 |
Li3V4P9O32 (mp-705002) | 0.2034 | 0.042 | 4 |
Li3Fe4P9O32 (mp-705390) | 0.1902 | 0.258 | 4 |
Li7Cr4P9O32 (mp-504389) | 0.5148 | 0.016 | 4 |
Li7Fe4P9O32 (mp-540520) | 0.5239 | 0.022 | 4 |
Li3Cr4P9O32 (mp-705371) | 0.2213 | 0.044 | 4 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.5514 | 0.017 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.6338 | 0.005 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.5801 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.6341 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.6181 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.6074 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.6011 | 0.158 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.5945 | 0.036 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5921 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.5795 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv Mo_pv P O |
Final Energy/Atom-7.1317 eV |
Corrected Energy-754.2255 eV
Uncorrected energy = -684.6415 eV
Composition-based energy adjustment (-0.687 eV/atom x 64.0 atoms) = -43.9680 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -754.2255 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)