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 OrderingAFM |
Formation Energy / Atom-2.623 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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 ToSr2CoWO6 |
Band Gap1.701 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 Group1 |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 277.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 312.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 279.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 187.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 327.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 261.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 31.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 130.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 156.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 31.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 231.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 231.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 217.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 231.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 156.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 250.1 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 290.0 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 290.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 156.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 279.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 93.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 312.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 55.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 167.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 111.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 335.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 31.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 138.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 281.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 277.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 156.3 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 55.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 62.5 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 130.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 250.1 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 223.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 138.8 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 31.3 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 156.3 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 138.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 196.2 |
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 |
---|---|---|---|
Mn3GeC (mp-22706) | 0.3078 | 0.086 | 3 |
Ti3PdO (mp-760414) | 0.2475 | 0.000 | 3 |
BaPbO3 (mp-20991) | 0.3167 | 0.003 | 3 |
SrRuO3 (mp-4525) | 0.2832 | 0.011 | 3 |
SrHfO3 (mp-3721) | 0.3200 | 0.006 | 3 |
Sr2CoMoO6 (mp-18805) | 0.1091 | 0.044 | 4 |
Sr2NiOsO6 (mp-19119) | 0.1851 | 0.123 | 4 |
Sr2CoWO6 (mp-554021) | 0.1375 | 0.010 | 4 |
Sr2CoReO6 (mp-31515) | 0.1736 | 0.030 | 4 |
Sr2ZnWO6 (mp-1079778) | 0.1406 | 0.002 | 4 |
SrLaMnWO6 (mp-690608) | 0.3792 | 0.072 | 5 |
Sr4La4Mn7CuO24 (mp-698710) | 0.3869 | 0.121 | 5 |
Sr10Fe4Co(MoO6)5 (mp-745112) | 0.3771 | 0.016 | 5 |
Sr20FeCo9(MoO6)10 (mp-706242) | 0.3696 | 0.000 | 5 |
NaLaMgWO6 (mp-565623) | 0.3733 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Sr_sv Co W_pv O |
Final Energy/Atom-6.8923 eV |
Corrected Energy-158.2419 eV
Uncorrected energy = -137.8459 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -158.2419 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)