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-2.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(AsO3)2 |
Band Gap3.284 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <1 0 1> | 172.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 142.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 136.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 245.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 236.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 236.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 218.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 148.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 138.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 172.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 275.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 142.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 207.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 34.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 47.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 103.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 275.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 172.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 63.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 1 1> | 259.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 63.6 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 275.5 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 236.6 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 236.6 |
Al (mp-134) | <1 0 0> | <1 0 1> | 276.6 |
Al (mp-134) | <1 1 0> | <1 1 1> | 207.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 27.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 163.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 42.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 109.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 190.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 275.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 94.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 218.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 189.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 218.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 94.6 |
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 |
---|---|---|---|
Sr(AsO3)2 (mp-983061) | 0.1406 | 0.000 | 3 |
Ba(SbO3)2 (mp-9127) | 0.0889 | 0.000 | 3 |
Hg(AsO3)2 (mp-3810) | 0.2890 | 0.000 | 3 |
As2PbO6 (mp-20015) | 0.0599 | 0.000 | 3 |
Ca(AsO3)2 (mp-4555) | 0.2590 | 0.000 | 3 |
SrLiNiF6 (mp-608230) | 0.4285 | 0.000 | 4 |
RbSnIO6 (mp-554199) | 0.4135 | 0.000 | 4 |
KNiIO6 (mp-557733) | 0.2993 | 0.000 | 4 |
NaNiIO6 (mp-561926) | 0.2369 | 0.000 | 4 |
SrGeTeO6 (mp-10341) | 0.1709 | 0.000 | 4 |
SbO2 (mvc-2949) | 0.7288 | 0.272 | 2 |
Cr3O8 (mvc-13706) | 0.7303 | 0.347 | 2 |
Cs2O (mp-755060) | 0.6901 | 0.071 | 2 |
CrCl3 (mp-569890) | 0.6810 | 0.001 | 2 |
CrN2 (mp-1015582) | 0.7380 | 0.495 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv As O |
Final Energy/Atom-6.2964 eV |
Corrected Energy-60.8816 eV
-60.8816 eV = -56.6679 eV (uncorrected energy) - 4.2137 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)