Final Magnetic Moment0.069 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 / Atom0.021 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.820 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. |
Density9.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPdO |
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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 123.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 118.6 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 137.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 156.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 246.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 95.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 219.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 54.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 229.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 260.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 123.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 54.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 212.5 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 44.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 89.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 31.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 197.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 142.3 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 237.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 246.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 212.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 219.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 268.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 118.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 89.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 126.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 150.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 39.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 212.5 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 197.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 54.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 142.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 156.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 253.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 142.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 178.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
245 | 40 | 40 | 0 | 0 | 0 |
40 | 245 | 40 | 0 | 0 | 0 |
40 | 40 | 245 | 0 | 0 | 0 |
0 | 0 | 0 | -66 | 0 | 0 |
0 | 0 | 0 | 0 | -66 | 0 |
0 | 0 | 0 | 0 | 0 | -66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 4.3 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | -15.2 | 0 | 0 |
0 | 0 | 0 | 0 | -15.2 | 0 |
0 | 0 | 0 | 0 | 0 | -15.2 |
Shear Modulus GV2 GPa |
Bulk Modulus KV108 GPa |
Shear Modulus GR-191 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH-94 GPa |
Bulk Modulus KVRH108 GPa |
Elastic Anisotropy-5.04 |
Poisson's Ratio1.12 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbEuIn2 (mp-977365) | 0.0139 | 1.390 | 3 |
Li3Ag2Ge3 (mp-29166) | 0.0109 | 0.063 | 3 |
PuCdAu2 (mp-862859) | 0.0100 | 0.431 | 3 |
NaEu2Sn (mp-866536) | 0.0098 | 0.154 | 3 |
UAl2Cu (mp-19872) | 0.0109 | 0.459 | 3 |
VFeCoGe (mp-1063914) | 0.0435 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.0435 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.0435 | 0.000 | 4 |
TiFeCoSi (mp-998971) | 0.0435 | 0.029 | 4 |
TiFeCoGe (mp-1018012) | 0.0435 | 0.028 | 4 |
SrSi (mp-6907) | 0.0074 | 0.372 | 2 |
AlFe (mp-985577) | 0.0072 | 0.000 | 2 |
NpAu3 (mp-864613) | 0.0000 | 0.000 | 2 |
AcMg (mp-866286) | 0.0072 | 0.000 | 2 |
VRu (mp-991544) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0435 | 0.037 | 1 |
Kr (mp-974400) | 0.0435 | 0.002 | 1 |
H2 (mp-632250) | 0.0435 | 0.000 | 1 |
Ge (mp-998883) | 0.0435 | 0.340 | 1 |
S (mp-1063988) | 0.0243 | 1.137 | 1 |
Explore more synthesis descriptions for materials of composition PdO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pd O |
Final Energy/Atom-4.6904 eV |
Corrected Energy-10.0830 eV
-10.0830 eV = -9.3808 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)