Final Magnetic Moment0.326 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-0.874 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density9.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCePd3 + 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 |
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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 53.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 194.5 |
C (mp-48) | <1 1 0> | <1 0 1> | 65.2 |
C (mp-48) | <1 1 1> | <1 0 1> | 65.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 300.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 325.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 300.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 141.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 251.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 313.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 159.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 300.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 325.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 300.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 159.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 313.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 266.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 141.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 325.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 251.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 35.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 251.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 325.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 195.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 195.6 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 212.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 313.7 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 212.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 88.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 212.1 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 313.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 194.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 266.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 271.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.2 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 260.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 106.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 353.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 318.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 266.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 300.5 |
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 |
---|---|---|---|
ZnCdPt2 (mp-30493) | 0.4152 | 0.000 | 3 |
UAl2Pd5 (mp-569698) | 0.1394 | 0.020 | 3 |
NpAl2Pd5 (mp-569227) | 0.1414 | 0.000 | 3 |
Er2Mg3Ru (mp-1018684) | 0.4277 | 0.000 | 3 |
LuAl2Pd5 (mp-1025564) | 0.2043 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Ce Al Pd |
Final Energy/Atom-5.7863 eV |
Corrected Energy-46.2908 eV
-46.2908 eV = -46.2908 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)