Final Magnetic Moment2.583 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.625 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.158 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2CrO4 + SrCr2O4 + SrO |
Band Gap0.000 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 MauguinP3 [143] |
HallP 3 |
Point Group3 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 309.6 |
BN (mp-984) | <1 1 0> | <1 0 0> | 309.6 |
BN (mp-984) | <1 1 1> | <1 0 0> | 232.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 232.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 232.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 246.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 309.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 134.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 164.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 246.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 232.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 82.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 232.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 232.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 246.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 309.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 232.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 232.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 232.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 309.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 134.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 164.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 232.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 164.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 309.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 246.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 246.8 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 309.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 246.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 134.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 164.6 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 0> | 232.2 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 164.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 309.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 246.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 246.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 134.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 232.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 309.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 164.6 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 134.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 164.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 309.6 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 154.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 309.6 |
Si (mp-149) | <1 1 0> | <1 0 0> | 309.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 246.8 |
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 |
---|---|---|---|
Sr2CaI6 (mp-771643) | 0.5748 | 0.094 | 3 |
Sr6(RhO3)5 (mp-4048) | 0.5818 | 0.000 | 3 |
Ba9(RhO3)8 (mp-554262) | 0.5125 | 0.000 | 3 |
Sr6(CoO3)5 (mp-19235) | 0.5474 | 0.062 | 3 |
Sr6(RhO3)5 (mp-561047) | 0.5103 | 0.000 | 3 |
Ca5Mn2(NiO6)2 (mvc-13112) | 0.6060 | 0.106 | 4 |
Ca2MnNiO6 (mvc-10906) | 0.5660 | 0.317 | 4 |
Ca3Fe2(RhO6)2 (mvc-14254) | 0.5556 | 0.205 | 4 |
Ca2FeRhO6 (mvc-14247) | 0.6031 | 0.298 | 4 |
Ca3Co2(RhO6)2 (mvc-14984) | 0.5982 | 0.261 | 4 |
SrLiEuTeO6 (mp-676932) | 0.6908 | 0.056 | 5 |
Na3DyTi2Nb2O12 (mp-689927) | 0.6086 | 0.007 | 5 |
Na3HoTi2Nb2O12 (mp-676988) | 0.5959 | 0.009 | 5 |
NaNdMnWO6 (mp-25017) | 0.6361 | 0.109 | 5 |
NaLaMnWO6 (mp-25027) | 0.5981 | 0.114 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Sr_sv Cr_pv O |
Final Energy/Atom-6.8681 eV |
Corrected Energy-366.7471 eV
-366.7471 eV = -329.6683 eV (uncorrected energy) - 18.9618 eV (MP Anion Correction) - 18.1170 eV (MP Advanced 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)