Final Magnetic Moment1.015 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-2.668 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa2(CuO2)3 + Ba4(PtO3)3 + Y2O3 |
Band Gap0.227 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 97.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 230.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 195.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 153.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 292.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 300.3 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 97.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 97.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 230.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 230.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 180.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 195.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 230.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 180.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 292.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 97.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 230.7 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 230.7 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 292.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 152.2 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 230.7 |
Al (mp-134) | <1 1 0> | <0 1 0> | 230.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 180.2 |
BN (mp-984) | <1 1 0> | <0 1 0> | 307.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 76.9 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 76.9 |
Al (mp-134) | <1 0 0> | <0 1 1> | 97.6 |
Al (mp-134) | <1 1 1> | <0 1 0> | 230.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 240.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 300.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 97.6 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 307.6 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 300.3 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.2 |
C (mp-66) | <1 0 0> | <1 0 1> | 152.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 240.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 292.7 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 292.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 230.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 195.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 97.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 180.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 230.7 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 292.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 230.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 152.2 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba2Eu2ZnPtO8 (mp-566287) | 0.4204 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv Cu_pv Pt O |
Final Energy/Atom-7.0185 eV |
Corrected Energy-415.0206 eV
Uncorrected energy = -393.0366 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Corrected energy = -415.0206 eV
|
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)