Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.123 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2MoO4 + In2(MoO4)3 |
Band Gap3.625 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 213.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 296.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 134.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 237.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 296.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 134.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 134.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 296.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 237.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 296.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 237.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 134.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 296.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 296.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 276.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 134.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 276.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 296.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.2 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 296.5 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 276.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 217.7 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 276.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 276.6 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 276.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 177.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 237.2 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 134.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 237.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 296.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 177.9 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 296.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 237.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 237.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 177.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 134.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 296.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 237.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 134.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 296.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 296.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 0> | 276.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 296.5 |
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 |
---|---|---|---|
CuReO4 (mp-768878) | 0.4778 | 0.023 | 3 |
ZnMoO4 (mp-25085) | 0.4257 | 0.000 | 3 |
Fe7(AsO4)6 (mp-542660) | 0.4685 | 0.000 | 3 |
Fe7(PO4)6 (mp-542523) | 0.4619 | 0.336 | 3 |
Cr7(PO4)6 (mp-505154) | 0.4350 | 0.002 | 3 |
Ca3V6(FeO6)4 (mvc-7981) | 0.4141 | 0.015 | 4 |
Ca3Fe4(WO4)6 (mvc-8255) | 0.3924 | 0.111 | 4 |
Ca3Fe4(MoO4)6 (mvc-8288) | 0.3872 | 0.252 | 4 |
LiV3P3O13 (mp-1013878) | 0.4540 | 0.094 | 4 |
Ca3Cr6(FeO6)4 (mvc-8026) | 0.4125 | 0.159 | 4 |
LiFeP2HO8 (mp-762277) | 0.6253 | 0.268 | 5 |
LiVP2HO8 (mp-780110) | 0.6354 | 0.100 | 5 |
LiV3Fe2CuO12 (mp-767459) | 0.4645 | 2.323 | 5 |
NaMg3Al(MoO4)5 (mp-561496) | 0.5688 | 0.010 | 5 |
LiMgIn(MoO4)3 (mp-566467) | 0.3870 | 0.000 | 5 |
LiVCrP2(O4F)2 (mp-767700) | 0.5920 | 0.047 | 6 |
LiMnVP2(O4F)2 (mp-778336) | 0.5624 | 0.001 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.5285 | 0.026 | 6 |
LiVCrP2(O4F)2 (mp-767464) | 0.5446 | 0.152 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.5836 | 0.006 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Li_sv In_d Mo_pv O |
Final Energy/Atom-6.5614 eV |
Corrected Energy-362.5484 eV
Uncorrected energy = -314.9484 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -362.5484 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)