Final Magnetic Moment2.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.902 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.745 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. |
Density5.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLaVO3 + LaVO4 + MgO + MgCr2O4 |
Band Gap1.368 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
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) | <0 0 1> | <0 1 1> | 50.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 71.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 127.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 252.9 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.4 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 211.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 165.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 71.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 206.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 296.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 84.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 252.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 169.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 204.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.8 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 295.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 165.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 263.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 330.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 330.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 143.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 165.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 292.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 263.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 123.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 202.3 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 330.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 202.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.1 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 202.3 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 252.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 248.7 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 127.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 151.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 151.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 165.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 292.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 233.9 |
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 |
---|---|---|---|
CdFeO3 (mp-777146) | 0.2941 | 0.084 | 3 |
AlTlO3 (mp-768539) | 0.2966 | 0.075 | 3 |
CaMoO3 (mvc-16572) | 0.2549 | 0.142 | 3 |
NaCuF3 (mp-505085) | 0.2910 | 0.019 | 3 |
VCdO3 (mp-25131) | 0.2638 | 0.074 | 3 |
PrMgCr2O6 (mvc-9385) | 0.1501 | 1.325 | 4 |
PrMg(FeO3)2 (mvc-9383) | 0.1515 | 0.075 | 4 |
PrMgMn2O6 (mvc-9378) | 0.1507 | 0.100 | 4 |
PrMn2ZnO6 (mvc-9660) | 0.1415 | 0.126 | 4 |
LaMgCr2O6 (mvc-9858) | 0.0862 | 1.331 | 4 |
Pb3O4 (mp-636813) | 0.6311 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6948 | 0.009 | 2 |
Al2O3 (mp-642363) | 0.7196 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6547 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6534 | 0.009 | 2 |
LaMgTiFeO6 (mvc-8879) | 0.1259 | 0.093 | 5 |
LaMgVFeO6 (mvc-8914) | 0.1173 | 0.333 | 5 |
LaMgMnFeO6 (mvc-9021) | 0.1497 | 0.149 | 5 |
LaMgTiCrO6 (mvc-9835) | 0.1316 | 0.728 | 5 |
LaMgMnCrO6 (mvc-9854) | 0.1281 | 0.800 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: La Mg_pv V_pv Cr_pv O |
Final Energy/Atom-7.6076 eV |
Corrected Energy-167.9701 eV
-167.9701 eV = -152.1527 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.3900 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)