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-2.676 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.279 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr3Al2O6 + Sr2FeO3 + Y2O3 + FeO |
Band Gap2.442 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 MauguinIma2 [46] |
HallI 2 2a |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 229.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 123.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 98.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 32.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 294.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 132.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 98.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 261.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 360.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 163.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 32.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 261.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 130.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 247.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 294.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 128.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 163.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 163.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 247.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 229.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 163.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 360.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 196.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 327.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 130.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 32.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 163.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 229.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 294.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 294.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 98.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 128.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 229.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 229.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 360.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 294.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 360.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 196.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 32.7 |
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 |
---|---|---|---|
Li6Si2O7 (mp-27767) | 0.7498 | 0.025 | 3 |
Li6CrO6 (mp-769757) | 0.7414 | 0.082 | 3 |
KNiPO4 (mp-25713) | 0.7450 | 0.054 | 4 |
Sr2Y2Fe2O7 (mvc-453) | 0.6195 | 0.347 | 4 |
Sr2GaBi2O7 (mvc-10772) | 0.6968 | 0.096 | 4 |
Sr2Y2Mn2O7 (mvc-13322) | 0.6063 | 0.112 | 4 |
Sr2YCr2GaO7 (mvc-261) | 0.5094 | 0.314 | 5 |
Sr2YAlCr2O7 (mvc-322) | 0.3169 | 0.066 | 5 |
Sr2YAlCo2O7 (mvc-335) | 0.4365 | 0.258 | 5 |
Sr2YMn2AlO7 (mvc-357) | 0.2302 | 0.061 | 5 |
Sr2YAlV2O7 (mvc-364) | 0.3477 | 0.149 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Sr_sv Y_sv Al Fe_pv O |
Final Energy/Atom-6.8899 eV |
Corrected Energy-199.9005 eV
-199.9005 eV = -179.1364 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 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)