Final Magnetic Moment0.001 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-2.989 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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 ToBa2ReO5 + BaSm2O4 + Sm2O3 + Re |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 220.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 103.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 220.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 220.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.9 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 207.8 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 207.8 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 127.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 103.9 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 127.3 |
C (mp-66) | <1 1 1> | <1 0 0> | 220.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 103.9 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 146.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 73.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 103.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 103.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 146.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 254.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 207.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 293.9 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 207.8 |
Si (mp-149) | <1 0 0> | <1 0 0> | 146.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 293.9 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 293.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 220.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 146.9 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 293.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 127.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 73.5 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 293.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 293.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 220.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 293.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Eu3TaO6 (mp-21406) | 0.0520 | 0.112 | 3 |
Sc(NF2)3 (mp-1078490) | 0.0885 | 1.380 | 3 |
Eu3WO6 (mp-770564) | 0.0705 | 0.053 | 3 |
K3WF6 (mp-555403) | 0.0926 | 0.000 | 3 |
Rb3CeF6 (mp-1078913) | 0.0430 | 0.034 | 3 |
Cs2InBiF6 (mp-989538) | 0.0043 | 0.040 | 4 |
Sr2CaMoO6 (mp-18962) | 0.0055 | 0.073 | 4 |
K2NaFeF6 (mp-558674) | 0.0034 | 0.000 | 4 |
Ba2PrPtO6 (mp-9319) | 0.0021 | 0.000 | 4 |
Ba2LiReO6 (mp-6270) | 0.0000 | 0.000 | 4 |
Ca3Sb2 (mp-1013546) | 0.4124 | 0.421 | 2 |
Ba3Sb2 (mp-1013582) | 0.4124 | 0.416 | 2 |
Fe4N (mp-535) | 0.4124 | 0.070 | 2 |
Ca3Bi2 (mp-1013735) | 0.4124 | 0.363 | 2 |
Sr3Sb2 (mp-1013583) | 0.4124 | 0.378 | 2 |
BaLiPrTeO6 (mp-41219) | 0.2365 | 0.070 | 5 |
BaSrLaBiO6 (mp-40802) | 0.1513 | 0.309 | 5 |
BaLaTaMnO6 (mp-41283) | 0.2497 | 0.117 | 5 |
BaLiLaTeO6 (mp-40189) | 0.2227 | 0.030 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.2039 | 0.006 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Sm_3 Re_pv O |
Final Energy/Atom-7.6370 eV |
Corrected Energy-80.5837 eV
-80.5837 eV = -76.3700 eV (uncorrected energy) - 4.2137 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)