Final Magnetic Moment6.987 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-1.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.256 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. |
Density4.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2(CuO2)3 + Cu2O3 + O2 |
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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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) | <1 0 0> | <1 0 1> | 222.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 296.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 112.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 175.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 175.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 316.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 112.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 325.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 246.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 281.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 246.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 105.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 260.5 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 296.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 260.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 246.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 140.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 65.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 316.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 260.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 246.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 316.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 260.5 |
BN (mp-984) | <1 1 0> | <1 0 1> | 296.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 296.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 316.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 105.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 35.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 246.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 316.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 316.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 195.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 316.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 316.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 316.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 35.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 316.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 74.0 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 118.1 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 1> | 236.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 281.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 246.1 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 246.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 316.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 175.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 316.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 316.4 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 281.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 316.4 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Cu_pv O |
Final Energy/Atom-5.0089 eV |
Corrected Energy-130.0453 eV
-130.0453 eV = -120.2132 eV (uncorrected energy) - 9.8321 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)