Final Magnetic Moment12.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.100 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP42/mnm [136] |
Hall-P 4n 2n |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 305.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 233.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 235.6 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 217.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 360.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 217.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 314.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 271.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 314.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 277.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 166.6 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 217.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 249.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 353.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 217.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 166.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 187.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 217.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 157.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 235.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 274.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 314.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 280.5 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 305.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 314.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 194.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 140.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 194.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 83.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 117.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 233.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 194.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 166.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 235.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 83.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 117.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 140.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 274.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 326.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 360.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 194.3 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 244.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 233.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 83.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 117.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 217.5 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 217.5 |
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 |
---|---|---|---|
LiCaAlF6 (mp-6134) | 0.4555 | 0.000 | 4 |
LiCaNiF6 (mp-559584) | 0.4533 | 0.000 | 4 |
LiCaCoF6 (mp-555529) | 0.4416 | 0.041 | 4 |
SrLiNiF6 (mp-559663) | 0.4478 | 0.000 | 4 |
Ta2CrNO5 (mp-849504) | 0.4181 | 0.062 | 4 |
ScI2 (mp-862329) | 0.1363 | 0.115 | 2 |
PuI2 (mp-867500) | 0.0779 | 0.013 | 2 |
PuBr2 (mp-861727) | 0.0651 | 0.000 | 2 |
Zr2N (mp-1014265) | 0.1303 | 0.000 | 2 |
Hf2N (mp-864647) | 0.1275 | 0.000 | 2 |
TaTiO4 (mp-760439) | 0.2862 | 0.009 | 3 |
CaPbI4 (mp-755056) | 0.2836 | 0.050 | 3 |
Sr2CaI6 (mp-756131) | 0.2928 | 0.025 | 3 |
Cr2WO6 (mp-24898) | 0.3246 | 0.000 | 3 |
CoReO4 (mp-31596) | 0.2665 | 0.084 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points144 |
U Values-- |
PseudopotentialsVASP PAW: Pu Cl |
Final Energy/Atom-7.7128 eV |
Corrected Energy-46.2769 eV
-46.2769 eV = -46.2769 eV (uncorrected energy)
|
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)