Final Magnetic Moment0.994 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-2.507 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.040 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. |
Density8.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + YbO |
Band Gap1.104 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 1> | <0 1 1> | 241.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 195.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 280.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 241.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 84.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 117.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 280.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 140.8 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 156.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 241.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 117.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 49.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 140.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 144.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 117.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 120.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 84.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 253.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 84.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 193.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 84.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 280.3 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 337.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 117.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 280.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 320.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 80.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 253.4 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 144.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 156.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 320.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 253.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 313.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 225.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 313.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 156.7 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 280.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 313.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 253.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 197.1 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 112.6 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 224.3 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 117.5 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 144.7 |
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 |
---|---|---|---|
YAlO3 (mp-3792) | 0.0637 | 0.019 | 3 |
DyAlO3 (mp-756630) | 0.0849 | 0.013 | 3 |
YbTiO3 (mp-754225) | 0.0641 | 0.000 | 3 |
TbAlO3 (mp-4434) | 0.0904 | 0.009 | 3 |
NdCrO3 (mp-601794) | 0.0679 | 0.000 | 3 |
La2MgIrO6 (mp-6732) | 0.1235 | 0.000 | 4 |
Ca2TiIrO6 (mvc-5618) | 0.0836 | 0.019 | 4 |
Ca2TaTiO6 (mvc-4129) | 0.1176 | 0.004 | 4 |
La2NiRuO6 (mp-19176) | 0.1272 | 0.000 | 4 |
La2MgRhO6 (mp-10320) | 0.1191 | 0.000 | 4 |
CaLaMgTaO6 (mp-684801) | 0.2262 | 0.000 | 5 |
Ca5Yb3Ti5Mn3O24 (mp-698722) | 0.1757 | 0.008 | 5 |
CaLaFeMoO6 (mvc-9015) | 0.2249 | 0.202 | 5 |
CaLaCrMoO6 (mvc-9974) | 0.2193 | 0.010 | 5 |
CaLaCrSnO6 (mvc-9999) | 0.2396 | 0.036 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Yb_2 Mn_pv O |
Final Energy/Atom-6.8585 eV |
Corrected Energy-152.0868 eV
Uncorrected energy = -137.1708 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -152.0868 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)