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-1.525 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.026 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. |
Density4.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(IO3)2 |
Band Gap3.830 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 [4] |
HallP 2yb |
Point Group2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 288.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 33.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 173.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 282.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 134.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 57.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 147.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 168.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 262.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 197.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 288.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 131.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 221.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 134.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 231.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 262.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 134.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 268.8 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 221.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 236.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 270.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 262.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 262.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 168.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 328.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 288.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 337.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 197.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 262.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 147.8 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 147.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 65.7 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 295.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 197.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 131.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 303.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 65.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 328.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 328.7 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 197.2 |
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 |
---|---|---|---|
Ni(IO3)2 (mp-772376) | 0.4707 | 0.046 | 3 |
Tl(IO3)3 (mp-972032) | 0.4748 | 0.000 | 3 |
In(IO3)3 (mp-23400) | 0.4230 | 0.000 | 3 |
Mg(IO3)2 (mp-768315) | 0.4639 | 0.062 | 3 |
Mn(IO3)2 (mp-771047) | 0.4674 | 0.041 | 3 |
LiIn(IO3)4 (mp-973966) | 0.6023 | 0.000 | 4 |
LiV(IO4)2 (mp-566833) | 0.5734 | 0.001 | 4 |
KMn5(SeO3)6 (mp-566676) | 0.6185 | 0.000 | 4 |
LiVWO6 (mp-768026) | 0.5936 | 0.054 | 4 |
Ni2O5 (mp-1094139) | 0.7026 | 0.533 | 2 |
TiZnH12(OF)6 (mp-866807) | 0.6403 | 0.020 | 5 |
FeH12Pt(ClO)6 (mp-542912) | 0.6357 | 0.000 | 5 |
Sr2CoSe2(ClO3)2 (mp-606901) | 0.6532 | 0.000 | 5 |
Sr2NiSe2(ClO3)2 (mp-566796) | 0.5912 | 0.000 | 5 |
FeH12Pt(ClO)6 (mp-605175) | 0.6621 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv I O |
Final Energy/Atom-4.8814 eV |
Corrected Energy-96.2923 eV
-96.2923 eV = -87.8648 eV (uncorrected energy) - 8.4275 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)