Final Magnetic Moment0.000 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-4.255 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBa4Y3F17 + BaF2 |
Band Gap6.421 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 232.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 195.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 195.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 195.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 157.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 224.5 |
BN (mp-984) | <1 0 0> | <0 1 0> | 116.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 225.5 |
Al (mp-134) | <1 1 1> | <1 1 0> | 195.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 112.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 195.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 112.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 224.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 112.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 157.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 195.6 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 157.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 0> | 195.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 112.2 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 112.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 157.2 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.9 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 157.2 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 157.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 232.9 |
GaSb (mp-1156) | <1 1 1> | <1 1 0> | 195.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 157.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 0> | 195.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 157.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 112.2 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 224.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 157.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 224.5 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 112.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 232.9 |
Au (mp-81) | <1 1 0> | <0 0 1> | 224.5 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 112.2 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 112.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 224.5 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 195.6 |
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 |
---|---|---|---|
BaLaI5 (mp-772080) | 0.6083 | 0.077 | 3 |
Sr2RhF7 (mp-541114) | 0.6077 | 0.000 | 3 |
Ba2YBr7 (mp-768373) | 0.5988 | 0.035 | 3 |
Ba3Y2Cl12 (mp-768979) | 0.3774 | 0.057 | 3 |
BaLaCl5 (mp-773141) | 0.6140 | 0.069 | 3 |
K2Ge(IO3)6 (mp-560685) | 0.7288 | 0.000 | 4 |
Pr2SbO5F (mp-554138) | 0.6580 | 0.000 | 4 |
Rb2Sb2OF10 (mp-560504) | 0.7467 | 0.000 | 4 |
NaSr2CrF8 (mp-653560) | 0.7029 | 0.085 | 4 |
Ba2MgTi2CuF14 (mvc-2079) | 0.7146 | 0.171 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Y_sv F |
Final Energy/Atom-6.3573 eV |
Corrected Energy-432.2950 eV
-432.2950 eV = -432.2950 eV (uncorrected energy)
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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)