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-2.824 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.131 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 334.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 111.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 77.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 195.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 77.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 238.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 313.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 44.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 224.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 191.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 191.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 155.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 131.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 89.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 238.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 27.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 139.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 83.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 195.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 327.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 179.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 296.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 262.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 158.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 191.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 250.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 158.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 44.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 224.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 44.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 158.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 191.0 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 211.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 224.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 111.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 139.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 224.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 271.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 269.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 286.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 143.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 264.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 179.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 271.4 |
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 |
---|---|---|---|
LaBO3 (mp-8216) | 0.0731 | 0.000 | 3 |
NdBO3 (mp-7238) | 0.1048 | 0.008 | 3 |
PrBO3 (mp-861504) | 0.0694 | 0.000 | 3 |
CeBO3 (mp-20882) | 0.1003 | 0.002 | 3 |
CaCO3 (mp-4626) | 0.0556 | 0.024 | 3 |
CeH3(CO2)3 (mp-642731) | 0.4954 | 0.135 | 4 |
YH3(CO2)3 (mp-23664) | 0.4907 | 0.138 | 4 |
SmH3(CO2)3 (mp-23771) | 0.4738 | 0.117 | 4 |
NdH3(CO2)3 (mp-23837) | 0.4699 | 0.113 | 4 |
LaH3(CO2)3 (mp-642729) | 0.4773 | 0.083 | 4 |
Ba2GdC2(O2F)3 (mp-8986) | 0.4171 | 0.000 | 5 |
Ba2YC2(O2F)3 (mp-8985) | 0.4002 | 0.000 | 5 |
C (mp-569304) | 0.6304 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 C O |
Final Energy/Atom-7.5245 eV |
Corrected Energy-158.9168 eV
-158.9168 eV = -150.4893 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
|
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)