Final Magnetic Moment2.920 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 / Atom0.657 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.657 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. |
Density9.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa + Yb |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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%)
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 194.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 47.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 267.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 53.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 333.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 121.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 316.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 286.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 190.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 286.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 333.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 121.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 170.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 53.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 194.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 267.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 269.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 286.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 134.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 218.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 121.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 214.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 316.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 286.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 267.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 364.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 218.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 214.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 146.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 194.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 143.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 215.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 291.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 218.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 218.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 321.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 143.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 170.3 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 215.0 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 215.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 218.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 269.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 316.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 340.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 190.7 |
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 |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0966 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0191 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0683 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0272 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0528 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1812 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3240 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3701 | 0.193 | 4 |
Lu3Th (mp-973339) | 0.0031 | 0.039 | 2 |
Mg3In (mp-978283) | 0.0076 | 0.014 | 2 |
NaNi3 (mp-976870) | 0.0031 | 0.515 | 2 |
FePt (mp-2260) | 0.0015 | 0.000 | 2 |
LuAu4 (mp-1068773) | 0.0105 | 0.000 | 2 |
Pr (mp-97) | 0.0493 | 0.008 | 1 |
Sm (mp-21377) | 0.0381 | 0.010 | 1 |
Hg (mp-753304) | 0.0629 | 0.012 | 1 |
Dy (mp-10750) | 0.0647 | 0.021 | 1 |
Rb (mp-12628) | 0.0457 | 0.015 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Yb_2 Ta_pv |
Final Energy/Atom-3.4619 eV |
Corrected Energy-13.8476 eV
-13.8476 eV = -13.8476 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)