Final Magnetic Moment4.010 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-2.549 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMoP2O7 + Li4P2O7 + Li3Mo2(PO4)3 |
Band Gap3.861 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 280.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 280.0 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 132.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 132.0 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.6 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 280.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 263.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 280.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 186.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 280.0 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 280.0 |
InSb (mp-20012) | <1 0 0> | <1 1 0> | 132.0 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 186.6 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 132.0 |
C (mp-48) | <0 0 1> | <1 0 0> | 280.0 |
Au (mp-81) | <1 0 0> | <1 1 0> | 263.9 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 132.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 280.0 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 186.6 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 186.6 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnSiO3 (mp-699377) | 0.7392 | 0.082 | 3 |
LiBeH3 (mp-977298) | 0.7411 | 0.018 | 3 |
SrTcN3 (mp-989627) | 0.7236 | 0.000 | 3 |
Mn7(P2O7)4 (mp-779406) | 0.7336 | 0.000 | 3 |
Y2Si2O7 (mp-561531) | 0.6853 | 0.047 | 3 |
Li7Mn4P9O32 (mp-761577) | 0.4052 | 0.038 | 4 |
CaSi4(NiO6)2 (mvc-12761) | 0.4649 | 0.179 | 4 |
Li7Cr4P9O32 (mp-504389) | 0.3187 | 0.016 | 4 |
Li7V4P9O32 (mp-504399) | 0.2189 | 0.020 | 4 |
Li7Fe4P9O32 (mp-540520) | 0.2523 | 0.022 | 4 |
Ca2Mg5Si8(O11F)2 (mp-557662) | 0.6391 | 0.000 | 5 |
Ca10Mg7Al6Si17O60 (mp-677026) | 0.5157 | 0.017 | 5 |
Ca6Mg5Al2Si11O36 (mp-699405) | 0.5464 | 0.017 | 5 |
NaCaFe2(SiO3)4 (mvc-16542) | 0.6253 | 0.006 | 5 |
Ca2MgAl2(SiO4)3 (mp-677029) | 0.5411 | 0.019 | 5 |
Na2Ca6Mg7Fe(SiO3)16 (mp-745155) | 0.5838 | 0.031 | 6 |
NaCa3AlFe3(SiO3)8 (mp-743726) | 0.5928 | 0.158 | 6 |
NaCa5ScZn5(SiO3)12 (mp-705485) | 0.5834 | 0.036 | 6 |
KCa5Mg5Al(SiO3)12 (mp-534793) | 0.5479 | 0.033 | 6 |
NaCa9ScZn9(SiO3)20 (mp-720704) | 0.5785 | 0.038 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7477 | 0.068 | 7 |
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-6.9182 eV |
Corrected Energy-789.0789 eV
Uncorrected energy = -719.4949 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 = -789.0789 eV
|
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)