Final Magnetic Moment0.999 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-2.868 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.137 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. |
Density5.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgV2O4 + PrVO3 + PrVO4 + MgO |
Band Gap0.853 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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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> | 72.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 127.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 176.2 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 211.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 82.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 202.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 41.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 206.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 264.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 164.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.1 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 50.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 247.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.4 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 296.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 329.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 84.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 176.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 145.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 166.8 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 253.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 169.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 123.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 205.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 123.6 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 295.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 164.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 329.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 264.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 250.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 235.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 145.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 288.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 264.4 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 254.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 202.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 164.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 132.1 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 253.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 264.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 202.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 127.1 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 151.8 |
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 |
---|---|---|---|
CaWO3 (mvc-3996) | 0.3059 | 0.123 | 3 |
Ca3Mo2O7 (mvc-3696) | 0.3196 | 0.127 | 3 |
CaMoO3 (mvc-16572) | 0.2677 | 0.134 | 3 |
TiCdO3 (mp-20940) | 0.2840 | 0.040 | 3 |
VCdO3 (mp-25131) | 0.2958 | 0.074 | 3 |
PrMgTi2O6 (mvc-9086) | 0.2083 | 0.071 | 4 |
PrMgCr2O6 (mvc-9385) | 0.1628 | 0.299 | 4 |
PrMg(FeO3)2 (mvc-9383) | 0.2087 | 0.082 | 4 |
PrZnCr2O6 (mvc-9657) | 0.2003 | 0.147 | 4 |
LaMgCr2O6 (mvc-9858) | 0.2095 | 0.143 | 4 |
Pb3O4 (mp-636813) | 0.6707 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7133 | 0.280 | 2 |
Nb3N5 (mp-754556) | 0.7474 | 0.018 | 2 |
Mn5O8 (mp-18922) | 0.7293 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.7281 | 0.009 | 2 |
LaMgVFeO6 (mvc-8914) | 0.1596 | 0.333 | 5 |
LaMgFeMoO6 (mvc-9019) | 0.1540 | 0.285 | 5 |
LaMgVCrO6 (mvc-9838) | 0.2116 | 0.121 | 5 |
LaMgCrWO6 (mvc-9857) | 0.2002 | 0.527 | 5 |
LaMgCrCuO6 (mvc-9907) | 0.2230 | 0.286 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Pr_3 Mg_pv V_pv O |
Final Energy/Atom-7.5336 eV |
Corrected Energy-165.7164 eV
Uncorrected energy = -150.6724 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -165.7164 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)