Final Magnetic Moment0.025 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 / Atom2.919 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom3.415 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. |
Density10.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScIr3 + C |
Band Gap0.000 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 124.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 124.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 124.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 124.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 285.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 266.1 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 248.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 248.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 285.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 152.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 175.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 93.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 197.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 341.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 266.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 109.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 241.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 248.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 152.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 248.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 175.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 197.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 341.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 114.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 285.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 341.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 373.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 87.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 93.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 248.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 190.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 93.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 197.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 341.5 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 266.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 109.8 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 219.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 217.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 341.5 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 217.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 266.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 93.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 190.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 93.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 217.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 114.1 |
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 |
---|---|---|---|
FeRhO3 (mp-973648) | 0.0088 | 0.935 | 3 |
LuVO3 (mp-973486) | 0.0101 | 0.564 | 3 |
RbYO3 (mp-975173) | 0.0130 | 0.249 | 3 |
KMoO3 (mp-1040469) | 0.0126 | 0.107 | 3 |
BaFeO3 (mp-19035) | 0.0128 | 0.007 | 3 |
Ba2LuSbO6 (mp-647903) | 0.0121 | 2.228 | 4 |
Ba2GdSbO6 (mp-608408) | 0.0148 | 1.999 | 4 |
Sr2TaCrO6 (mp-31624) | 0.0198 | 0.003 | 4 |
K5Na3Ta8O24 (mp-1076510) | 0.0215 | 0.006 | 4 |
Ca7Mg(CoO3)8 (mp-1076128) | 0.0235 | 0.186 | 4 |
Mn4N (mp-637576) | 0.0133 | 1.987 | 2 |
Fe2O3 (mp-1068212) | 0.1122 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.1130 | 0.929 | 2 |
La2O3 (mp-33032) | 0.1130 | 0.891 | 2 |
Fe4P (mp-20885) | 0.1125 | 0.695 | 2 |
K5Na3Ta2Nb6O24 (mp-1099712) | 0.0216 | 0.021 | 5 |
K5Na3Ta5Nb3O24 (mp-1075953) | 0.0214 | 0.014 | 5 |
K5Na3Ta4Nb4O24 (mp-1076095) | 0.0211 | 0.017 | 5 |
La7SmCr2(FeO4)6 (mp-1076431) | 0.0179 | 0.121 | 5 |
K5Na3Ta7NbO24 (mp-1076413) | 0.0202 | 0.009 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7260 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Ir C |
Final Energy/Atom-5.4963 eV |
Corrected Energy-27.4815 eV
-27.4815 eV = -27.4815 eV (uncorrected energy)
|
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)