Final Magnetic Moment0.001 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-3.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density6.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSrO + SrHfO3 |
Band Gap4.073 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 MauguinCmce [64] |
Hall-C 2bc 2 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 1 0> | 303.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 269.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 33.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 303.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 337.1 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 202.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 269.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 168.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 134.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 236.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 168.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 303.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 303.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 202.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 236.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 303.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 236.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 33.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 168.6 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 236.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 168.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 33.7 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 168.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 171.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 269.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 168.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 168.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 269.7 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 33.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 168.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 269.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 236.0 |
Al (mp-134) | <1 1 0> | <0 1 0> | 168.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 33.7 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 236.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 303.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 134.9 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 236.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 269.7 |
BN (mp-984) | <0 0 1> | <0 1 0> | 269.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 303.4 |
Al (mp-134) | <1 0 0> | <0 1 0> | 33.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 168.6 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 168.6 |
C (mp-66) | <1 0 0> | <0 1 0> | 168.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 134.9 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 67.4 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 202.3 |
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 |
---|---|---|---|
Ba3Zr2S7 (mp-8570) | 0.4018 | 0.000 | 3 |
Sr4Ru3O10 (mp-680680) | 0.1466 | 0.008 | 3 |
Sr3Rh2O7 (mp-753070) | 0.5045 | 0.011 | 3 |
Sr3Hf2O7 (mp-752691) | 0.2867 | 0.008 | 3 |
Sr3Ru2O7 (mp-559909) | 0.3567 | 0.009 | 3 |
LaTiNO2 (mp-775918) | 0.6687 | 0.038 | 4 |
LaTiNO2 (mp-754453) | 0.5605 | 0.068 | 4 |
SrEu2Fe2O7 (mp-603128) | 0.6156 | 0.015 | 4 |
LiLa3MnO7 (mp-769464) | 0.5989 | 0.043 | 4 |
LaTiNO2 (mp-776435) | 0.6246 | 0.044 | 4 |
Sr9NdFe5(MoO6)5 (mp-698711) | 0.5021 | 0.011 | 5 |
Sr4La4Mn7CuO24 (mp-698710) | 0.5576 | 0.121 | 5 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.5485 | 0.007 | 5 |
Sr7SmFe4(MoO6)4 (mp-694963) | 0.4416 | 0.014 | 5 |
Ca2La5Mn7NiO24 (mvc-11916) | 0.5631 | 0.158 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Hf_pv O |
Final Energy/Atom-8.3756 eV |
Corrected Energy-298.5100 eV
Uncorrected energy = -284.7700 eV
Composition-based energy adjustment (-0.687 eV/atom x 20.0 atoms) = -13.7400 eV
Corrected energy = -298.5100 eV
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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)