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-3.587 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKRb2ScF6 |
Band Gap6.523 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 205.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 72.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 205.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 72.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 298.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 59.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 298.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 329.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 329.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 164.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 82.4 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 217.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 289.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 238.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 178.9 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 205.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 205.9 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 329.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 205.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 281.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 217.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 82.4 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 289.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 238.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 41.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 59.6 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 298.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 238.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 82.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 164.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 178.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 144.9 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 253.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 205.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 281.6 |
BN (mp-984) | <1 0 0> | <1 0 1> | 217.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 289.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 238.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 217.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 217.4 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 205.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 1 0> | 253.0 |
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 |
---|---|---|---|
Ba4Ta2O9 (mp-769344) | 0.6713 | 0.041 | 3 |
Li6Br3N (mp-676650) | 0.6496 | 0.041 | 3 |
Cr3AsN (mp-22209) | 0.6925 | 0.051 | 3 |
Li6I3N (mp-675488) | 0.6657 | 0.013 | 3 |
KCrF3 (mp-566698) | 0.6505 | 0.335 | 3 |
Ba2NdMoO6 (mp-914072) | 0.4401 | 0.038 | 4 |
Sr2CdWO6 (mp-18757) | 0.3372 | 0.024 | 4 |
Sr2CaWO6 (mp-1078671) | 0.3261 | 0.000 | 4 |
Sr2GdRuO6 (mp-1079192) | 0.3881 | 0.558 | 4 |
Sr2YTaO6 (mp-1080719) | 0.4467 | 0.017 | 4 |
PbF3 (mp-20652) | 0.7429 | 0.000 | 2 |
SrLaMnWO6 (mp-690608) | 0.6183 | 0.072 | 5 |
Sr7PrFe4(MoO6)4 (mp-698609) | 0.7446 | 0.007 | 5 |
Na3LaTi2Nb2O12 (mp-695512) | 0.7323 | 0.017 | 5 |
SrLaMnWO6 (mp-39626) | 0.6208 | 0.072 | 5 |
NaLaMgWO6 (mp-565623) | 0.5742 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Rb_sv Sc_sv F |
Final Energy/Atom-5.3801 eV |
Corrected Energy-56.5727 eV
Uncorrected energy = -53.8007 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Corrected energy = -56.5727 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)