Final Magnetic Moment6.000 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-1.018 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. |
Density5.95 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 303.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 303.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 213.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 302.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 211.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 60.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 211.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 106.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 303.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 320.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 201.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 281.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 252.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 356.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 285.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 211.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 236.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 281.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 252.1 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 201.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 281.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 213.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 211.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 178.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 60.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 303.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 303.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 320.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 320.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 178.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 201.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 249.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 303.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 320.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 302.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 213.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 281.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 281.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 281.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 356.5 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 213.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 35.6 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 142.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 303.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 201.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 178.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 213.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 242.9 |
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 |
---|---|---|---|
CoReO4 (mp-31596) | 0.2512 | 0.193 | 3 |
TiNbO4 (mp-756350) | 0.3274 | 0.042 | 3 |
U2CoO6 (mp-540842) | 0.3206 | 0.056 | 3 |
CoReO4 (mp-554512) | 0.2948 | 0.193 | 3 |
U2CoO6 (mp-640873) | 0.2935 | 0.056 | 3 |
Ta2CrNO5 (mp-782717) | 0.4689 | 0.068 | 4 |
LiFe3(OF3)2 (mp-779990) | 0.4481 | 0.005 | 4 |
LiV3(OF3)2 (mp-868491) | 0.4728 | 0.000 | 4 |
Ta2CrNO5 (mp-849504) | 0.4546 | 0.065 | 4 |
LiMnFeF6 (mp-566418) | 0.4532 | 0.000 | 4 |
CrN2 (mp-1014366) | 0.1687 | 0.508 | 2 |
PuBr2 (mp-861727) | 0.0150 | 0.000 | 2 |
ScI2 (mp-862329) | 0.1371 | 0.116 | 2 |
PuCl2 (mp-867358) | 0.0473 | 0.000 | 2 |
NbO2 (mp-2533) | 0.1411 | 0.028 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pu I |
Final Energy/Atom-6.7903 eV |
Corrected Energy-42.2577 eV
Uncorrected energy = -40.7417 eV
Composition-based energy adjustment (-0.379 eV/atom x 4.0 atoms) = -1.5160 eV
Corrected energy = -42.2577 eV
|
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)