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-2.601 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density6.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2CdWO6 |
Band Gap3.478 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 208.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 294.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 138.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 338.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 196.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 196.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 270.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 231.7 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 231.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 169.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 135.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 135.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 304.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 169.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 304.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 203.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 270.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 138.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 169.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 33.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 237.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 169.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 178.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 98.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 304.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 294.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 270.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 231.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 169.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 270.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 33.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 119.2 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 59.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 119.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 169.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 238.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 298.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 237.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 33.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 49.1 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 59.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 178.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 33.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 298.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 135.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 270.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 245.4 |
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 |
---|---|---|---|
BaTbO3 (mp-2939) | 0.5161 | 0.095 | 3 |
Mn3GeC (mp-22706) | 0.5127 | 0.086 | 3 |
CaTiO3 (mp-3442) | 0.5047 | 0.018 | 3 |
Cr3AsN (mp-22209) | 0.4608 | 0.051 | 3 |
SrZrO3 (mp-5076) | 0.4981 | 0.013 | 3 |
Sr2CaWO6 (mp-1078671) | 0.0146 | 0.000 | 4 |
Sr2GdRuO6 (mp-1079192) | 0.1762 | 0.558 | 4 |
Sr2YTaO6 (mp-1080719) | 0.1896 | 0.017 | 4 |
Sr2TaInO6 (mp-1086666) | 0.3080 | 0.005 | 4 |
Sr2MnMoO6 (mp-1095141) | 0.2931 | 0.007 | 4 |
SrLaMnWO6 (mp-690608) | 0.4602 | 0.072 | 5 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.6142 | 0.007 | 5 |
Na3LaTi2Nb2O12 (mp-695512) | 0.6074 | 0.017 | 5 |
SrLaMnWO6 (mp-39626) | 0.4526 | 0.072 | 5 |
NaLaMgWO6 (mp-565623) | 0.4122 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Cd W_pv O |
Final Energy/Atom-6.4378 eV |
Corrected Energy-72.9375 eV
Uncorrected energy = -64.3775 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -72.9375 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)