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-3.436 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density5.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr4Nb2O9 + Sm2O3 |
Band Gap3.148 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.7 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 122.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 198.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 99.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 247.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 177.9 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 320.2 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 152.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 148.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 99.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 152.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 106.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 99.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 203.1 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 247.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 347.1 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 253.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 177.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 158.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 297.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 122.0 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 305.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 249.0 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 283.9 |
BN (mp-984) | <1 1 0> | <0 1 1> | 244.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 183.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 148.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 87.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 185.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 247.9 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 203.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.6 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 61.0 |
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 |
---|---|---|---|
Ca3ReO6 (mp-9457) | 0.3163 | 0.000 | 3 |
Ca3TeO6 (mp-5279) | 0.3053 | 0.000 | 3 |
SrBiO3 (mp-29164) | 0.2818 | 0.000 | 3 |
Na3CrF6 (mp-560929) | 0.3187 | 0.055 | 3 |
Na3CrF6 (mp-636757) | 0.3229 | 0.055 | 3 |
Sr2YNbO6 (mp-6019) | 0.1299 | 0.000 | 4 |
Sr2SmSbO6 (mp-972216) | 0.1213 | 0.000 | 4 |
Sr2CdWO6 (mp-19014) | 0.1345 | 0.000 | 4 |
Sr2CaMoO6 (mp-19116) | 0.1330 | 0.000 | 4 |
Sr2YbNbO6 (mp-10093) | 0.1239 | 0.019 | 4 |
FeSb3 (mp-971669) | 0.6797 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6716 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.7212 | 0.009 | 2 |
CoSb3 (mp-1317) | 0.6981 | 0.000 | 2 |
LiLaNdSbO6 (mp-776091) | 0.2707 | 0.006 | 5 |
SrLaMnSbO6 (mp-743873) | 0.2509 | 0.017 | 5 |
CaLaFeSbO6 (mvc-8959) | 0.2637 | 0.001 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.2522 | 0.000 | 5 |
CaLaFeWO6 (mvc-9032) | 0.2280 | 0.026 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Sm_3 Nb_pv O |
Final Energy/Atom-7.8028 eV |
Corrected Energy-164.2998 eV
Uncorrected energy = -156.0558 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -164.2998 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)