Final Magnetic Moment2.259 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-0.712 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density10.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToUPd3 + AlPd |
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 |
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%)
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> | <0 0 1> | 175.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 298.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 298.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 324.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 316.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 264.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 324.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 249.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 62.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 87.9 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 64.8 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 312.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 123.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 249.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 324.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 194.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 194.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 249.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 194.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 259.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 281.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 187.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 263.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 263.7 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 259.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 87.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 249.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 312.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 324.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 270.0 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 194.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 87.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 324.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 264.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 312.1 |
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 |
---|---|---|---|
LuAl2Pd5 (mp-1025564) | 0.2532 | 0.000 | 3 |
CeAl2Pd5 (mp-1025445) | 0.0980 | 0.000 | 3 |
NpAl2Pd5 (mp-569227) | 0.1016 | 0.000 | 3 |
YAl2Pd5 (mp-1078938) | 0.1188 | 0.000 | 3 |
PuAl2Pd5 (mp-1091385) | 0.1348 | 0.227 | 3 |
In3Pd5 (mp-22146) | 0.6339 | 0.000 | 2 |
Mn3Pd5 (mp-1078895) | 0.6414 | 0.000 | 2 |
VIr (mp-1079131) | 0.6369 | 0.019 | 2 |
Ga3Ni5 (mp-11398) | 0.6276 | 0.000 | 2 |
Al3Ni5 (mp-16514) | 0.6338 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: U Al Pd |
Final Energy/Atom-6.2973 eV |
Corrected Energy-50.3786 eV
-50.3786 eV = -50.3786 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)