Final Magnetic Moment0.178 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-2.992 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.293 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. |
Density4.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrGa4O7 + TiO2 + SrTiO3 + Ga |
Band Gap0.150 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 152.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 152.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 152.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 367.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 214.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 336.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.6 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 126.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 275.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 152.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 91.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 244.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 122.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 214.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 336.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 336.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 214.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 336.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 126.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 214.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 152.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 305.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 275.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 91.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 214.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 367.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 275.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 275.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 152.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 275.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 275.2 |
BN (mp-984) | <1 0 0> | <1 1 0> | 174.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 244.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 152.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 275.2 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 122.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 124.2 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.2 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na4Co2O5 (mp-779871) | 0.6848 | 0.227 | 3 |
Na2FeO3 (mp-778722) | 0.6757 | 0.084 | 3 |
Ba16Nb5N19 (mp-30001) | 0.6693 | 0.000 | 3 |
Na6V2O7 (mp-780893) | 0.6684 | 0.127 | 3 |
Sr2GaMo2O7 (mvc-303) | 0.4740 | 0.305 | 4 |
Sr2V2GaO7 (mvc-405) | 0.4645 | 0.372 | 4 |
Sr2GaBi2O7 (mvc-10772) | 0.5640 | 0.096 | 4 |
Sr2GaSb2O7 (mvc-10751) | 0.5507 | 0.123 | 4 |
CdHg4(AsI2)2 (mp-570838) | 0.6530 | 0.000 | 4 |
Sr2AlGaCo2O7 (mvc-3397) | 0.6785 | 0.319 | 5 |
Sr2YGaW2O7 (mvc-359) | 0.6385 | 0.588 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.6604 | 0.325 | 5 |
Sr2AlGaFe2O7 (mvc-13325) | 0.6717 | 0.448 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Ti_pv Ga_d O |
Final Energy/Atom-7.3185 eV |
Corrected Energy-185.4766 eV
-185.4766 eV = -175.6445 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
|
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)