Final Magnetic Moment2.001 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-2.198 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. |
Density7.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 335.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 335.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 274.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 264.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 244.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 366.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 264.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 213.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 213.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 274.7 |
BN (mp-984) | <1 1 1> | <1 0 1> | 279.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 366.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 244.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 366.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 274.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 335.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 91.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 122.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 91.6 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 152.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 274.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 152.6 |
C (mp-66) | <1 0 0> | <1 1 0> | 152.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 213.6 |
C (mp-66) | <1 1 1> | <0 0 1> | 91.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 366.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 244.1 |
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 |
---|---|---|---|
SrCrO3 (mp-781082) | 0.2949 | 0.065 | 3 |
SrCrO3 (mp-761337) | 0.2982 | 0.058 | 3 |
SrTiO3 (mp-776018) | 0.2780 | 0.039 | 3 |
BaVO3 (mp-19150) | 0.2938 | 0.075 | 3 |
BaTcO3 (mp-555174) | 0.2936 | 0.000 | 3 |
Ba2InRuO6 (mp-616601) | 0.0710 | 0.000 | 4 |
Ba4Na(RuO4)3 (mp-542286) | 0.2518 | 0.000 | 4 |
Ba2NiOsO6 (mp-540694) | 0.1174 | 0.000 | 4 |
Ba2NbFeO6 (mp-1022733) | 0.2270 | 0.018 | 4 |
Ba2NiTeO6 (mp-19011) | 0.2140 | 0.000 | 4 |
Fe2O3 (mp-1068212) | 0.6032 | 0.860 | 2 |
Nd2O3 (mp-33029) | 0.6111 | 0.929 | 2 |
Fe4P (mp-20885) | 0.6104 | 0.695 | 2 |
Ni4O (mp-1094082) | 0.6111 | 1.616 | 2 |
Ni4N (mp-1094090) | 0.6111 | 0.067 | 2 |
Ba16Tb8Nb5(SnO16)3 (mp-677468) | 0.4384 | 0.012 | 5 |
Na3Ca7Ti7Nb3O30 (mp-695506) | 0.4673 | 0.065 | 5 |
Ba3Sr5Co2(CuO4)6 (mp-1076137) | 0.4705 | 0.063 | 5 |
Ba2Sr2Co(CuO4)3 (mp-1099763) | 0.4647 | 0.077 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.4519 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv In_d Ir O |
Final Energy/Atom-6.2880 eV |
Corrected Energy-201.2813 eV
-201.2813 eV = -188.6401 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
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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)