Final Magnetic Moment3.999 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-2.547 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMo2(PO4)3 |
Band Gap1.009 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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%)
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 1 0> | <0 1 0> | 106.8 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 132.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 132.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 106.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 77.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 106.8 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 132.1 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 264.1 |
BN (mp-984) | <1 1 0> | <0 1 1> | 132.1 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 189.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 132.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 77.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 233.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 233.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 264.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 220.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 310.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 155.4 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 213.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 189.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 1 0> | 106.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 310.8 |
MgO (mp-1265) | <1 1 0> | <1 1 -1> | 153.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.1 |
C (mp-66) | <1 1 1> | <0 1 1> | 132.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 155.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.4 |
GaP (mp-2490) | <1 0 0> | <1 1 -1> | 153.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 310.8 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 155.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 155.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 310.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 310.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 77.7 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 106.8 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 132.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 233.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 213.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 -1> | 153.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 310.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 133.9 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 264.1 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 1> | 264.1 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 220.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 153.4 |
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 |
---|---|---|---|
Cr3(P2O7)2 (mp-569271) | 0.4205 | 0.001 | 3 |
MgCrO4 (mp-540704) | 0.4406 | 0.902 | 3 |
Cr3(P2O7)2 (mp-774562) | 0.4218 | 0.001 | 3 |
FeMoO4 (mp-541843) | 0.4398 | 0.399 | 3 |
MnMoO4 (mp-19081) | 0.4282 | 0.000 | 3 |
Li3Zr4(PO4)6 (mp-771710) | 0.1897 | 0.057 | 4 |
LiP3(WO6)2 (mp-763461) | 0.1242 | 0.004 | 4 |
LiV2(PO4)3 (mp-540147) | 0.2066 | 0.084 | 4 |
LiNb2(PO4)3 (mp-26591) | 0.2038 | 0.068 | 4 |
LiCr2(PO4)3 (mp-31667) | 0.2148 | 0.031 | 4 |
MoO2 (mvc-6944) | 0.7002 | 0.281 | 2 |
Li2MgCr3(SO4)6 (mp-774307) | 0.3377 | 0.279 | 5 |
Li9Nb10Cr6(PO4)24 (mp-851292) | 0.3210 | 0.031 | 5 |
Li2MnV(PO4)3 (mp-770055) | 0.3323 | 0.030 | 5 |
Li2Zr7Fe(PO4)12 (mp-774285) | 0.3531 | 0.063 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.3152 | 0.026 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.4355 | 0.257 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.3910 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4692 | 0.020 | 6 |
Li2MgCr3Se3(SO8)3 (mp-773983) | 0.4685 | 0.331 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4385 | 0.015 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.7371 | 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-7.1980 eV |
Corrected Energy-580.2118 eV
-580.2118 eV = -518.2539 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 28.2480 eV (MP Advanced Correction)
|
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)