Final Magnetic Moment0.120 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-0.001 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density8.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa3Pd + Pd |
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%)
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 290.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 225.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 290.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 145.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 322.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 145.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 46.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 228.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 290.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 80.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 80.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 290.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 258.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 260.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 181.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 138.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 354.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 80.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 290.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 290.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 109.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 92.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 129.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 161.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 64.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 276.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 46.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 230.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 80.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 46.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 228.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 46.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 290.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 230.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 145.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 46.1 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 228.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 241.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 276.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 209.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 290.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | 77 | 75 | 0 | 0 | 0 |
77 | 125 | 75 | 0 | 0 | 0 |
75 | 75 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 57 | 0 | 0 |
0 | 0 | 0 | 0 | 57 | 0 |
0 | 0 | 0 | 0 | 0 | 52 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | -6.2 | -4.7 | 0 | 0 | 0 |
-6.2 | 14.7 | -4.7 | 0 | 0 | 0 |
-4.7 | -4.7 | 12.7 | 0 | 0 | 0 |
0 | 0 | 0 | 17.7 | 0 | 0 |
0 | 0 | 0 | 0 | 17.7 | 0 |
0 | 0 | 0 | 0 | 0 | 19.3 |
Shear Modulus GV43 GPa |
Bulk Modulus KV93 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR93 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH93 GPa |
Elastic Anisotropy0.72 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0808 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0417 | 0.034 | 3 |
LiCa6Ge (mp-12609) | 0.0319 | 0.183 | 3 |
GaFeNi2 (mp-1065359) | 0.0357 | 0.065 | 3 |
GaCo2Ni (mp-1018060) | 0.0269 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1992 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3465 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3895 | 0.193 | 4 |
K3Hg (mp-983365) | 0.0014 | 0.068 | 2 |
Ce3Dy (mp-985557) | 0.0000 | 0.095 | 2 |
Sr3Lu (mp-972300) | 0.0055 | 0.242 | 2 |
VPd3 (mp-873) | 0.0001 | 0.006 | 2 |
FeNi (mp-2213) | 0.0028 | 0.000 | 2 |
Sc (mp-36) | 0.0285 | 0.048 | 1 |
Sm (mp-21377) | 0.0305 | 0.011 | 1 |
Hg (mp-753304) | 0.0282 | 0.012 | 1 |
Th (mp-37) | 0.0254 | 0.000 | 1 |
Dy (mp-10750) | 0.0293 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Pd |
Final Energy/Atom-4.2142 eV |
Corrected Energy-16.8569 eV
-16.8569 eV = -16.8569 eV (uncorrected energy)
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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)