Final Magnetic Moment2.998 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-2.751 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.148 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. |
Density5.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCr2O4 + La2Sn2O7 + MgO |
Band Gap2.510 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) | <1 0 0> | <0 1 1> | 210.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 336.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 214.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 42.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 91.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 171.4 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 85.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 214.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 171.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 42.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 52.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 53.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 132.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 91.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 153.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 153.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 137.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 128.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 221.2 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 259.9 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 225.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 257.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 214.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 132.7 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 308.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 91.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 268.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.0 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 210.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 257.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 137.3 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 210.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 275.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 150.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 30.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 44.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 61.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 68.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 263.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 177.0 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 308.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 44.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 183.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 171.4 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 171.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaWO3 (mvc-3996) | 0.2289 | 0.123 | 3 |
CaSbO3 (mvc-3834) | 0.2416 | 0.119 | 3 |
CaMoO3 (mp-19012) | 0.2280 | 0.000 | 3 |
SrCeO3 (mp-22428) | 0.2256 | 0.008 | 3 |
CaMoO3 (mvc-16572) | 0.2401 | 0.134 | 3 |
PrMgCr2O6 (mvc-9385) | 0.1798 | 0.299 | 4 |
PrMg(MoO3)2 (mvc-9392) | 0.1741 | 0.098 | 4 |
PrMg(FeO3)2 (mvc-9383) | 0.1862 | 0.082 | 4 |
PrMg(WO3)2 (mvc-9654) | 0.1957 | 0.245 | 4 |
PrZnCr2O6 (mvc-9657) | 0.2070 | 0.147 | 4 |
Pb3O4 (mp-636813) | 0.6452 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6981 | 0.009 | 2 |
Al2O3 (mp-642363) | 0.6753 | 0.280 | 2 |
Mn5O8 (mp-18922) | 0.6007 | 0.009 | 2 |
Mn5O8 (mp-715008) | 0.6052 | 0.009 | 2 |
LaMgFeMoO6 (mvc-9019) | 0.1384 | 0.285 | 5 |
LaMgFeSnO6 (mvc-9082) | 0.1042 | 0.290 | 5 |
LaMgCrWO6 (mvc-9857) | 0.1227 | 0.527 | 5 |
LaMgCrMoO6 (mvc-9867) | 0.1186 | 0.087 | 5 |
LaMgCrSbO6 (mvc-9859) | 0.1027 | 0.329 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: La Mg_pv Cr_pv Sn_d O |
Final Energy/Atom-7.1150 eV |
Corrected Energy-154.5425 eV
Uncorrected energy = -142.3005 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 2.0 atoms) = -3.9980 eV
Corrected energy = -154.5425 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)