Final Magnetic Moment0.003 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-0.653 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. |
Density7.15 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgPdO2 |
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 MauguinPmmm [47] |
Hall-P 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <0 0 1> | <0 1 0> | 50.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 151.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 214.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 118.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 251.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 31.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 56.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 16.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 72.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 56.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 117.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 83.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 197.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 177.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 226.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 39.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 166.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 64.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 107.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 114.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 56.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 117.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 108.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 56.2 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 158.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 166.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 93.6 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 59.3 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 201.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 281.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 187.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 285.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 166.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 177.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 327.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 156.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 197.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 177.8 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 226.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 135.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 243.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 184.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 85.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 168.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 145.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu4PtO5 (mp-753552) | 0.2588 | 0.000 | 3 |
CuPdO2 (mp-997012) | 0.2693 | 0.000 | 3 |
LiAgO2 (mp-996988) | 0.2425 | 0.046 | 3 |
CuPdO2 (mp-996971) | 0.2696 | 0.018 | 3 |
CuPtO2 (mp-996954) | 0.1935 | 0.024 | 3 |
CuBiPtS3 (mp-865018) | 0.7413 | 0.000 | 4 |
Cu2SiNiS4 (mp-1078922) | 0.2457 | 0.285 | 4 |
LiFe2(ClO)2 (mp-771637) | 0.7277 | 0.074 | 4 |
PbO (mp-677074) | 0.3217 | 0.408 | 2 |
CrO (mp-780820) | 0.3612 | 0.003 | 2 |
PtS (mp-288) | 0.3603 | 0.000 | 2 |
FeO (mp-776678) | 0.3393 | 0.087 | 2 |
PdO (mp-1336) | 0.3586 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Pd O |
Final Energy/Atom-4.7794 eV |
Corrected Energy-20.5220 eV
-20.5220 eV = -19.1174 eV (uncorrected energy) - 1.4046 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)