Final Magnetic Moment0.258 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-1.846 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. |
Density8.66 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.9 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 270.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 169.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 138.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 170.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 85.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.6 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 45.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 169.3 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 169.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 298.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 241.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 169.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 236.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 101.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 127.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 213.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 135.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 230.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 76.9 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 340.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 61.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 270.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 135.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 138.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 15.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 67.6 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 236.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 331.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 138.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 261.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 298.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 270.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 230.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 135.3 |
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 |
---|---|---|---|
HfVSi (mp-1018720) | 0.2840 | 0.000 | 3 |
SmScSi (mp-1077049) | 0.2975 | 0.019 | 3 |
CeScSi (mp-10087) | 0.2805 | 0.068 | 3 |
CeScGe (mp-16275) | 0.2824 | 0.065 | 3 |
CeScSi (mp-910150) | 0.2692 | 0.068 | 3 |
UTe2 (mp-21335) | 0.1198 | 0.000 | 2 |
PuTe2 (mp-1019107) | 0.1309 | 0.669 | 2 |
NpTe2 (mp-1018829) | 0.1111 | 0.000 | 2 |
GdO2 (mp-21149) | 0.1201 | 0.145 | 2 |
CeSe2 (mp-1018665) | 0.0538 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu S |
Final Energy/Atom-8.9299 eV |
Corrected Energy-56.2331 eV
-56.2331 eV = -53.5792 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
|
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)