Final Magnetic Moment4.001 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-1.401 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 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. |
Density6.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnAgO2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 169.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 126.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 152.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 287.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 160.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 295.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 59.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 117.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 169.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 8.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 117.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 93.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 84.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 211.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 160.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 135.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 321.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 25.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 219.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 126.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 117.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 169.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 152.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 219.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 270.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 117.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 262.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 295.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 59.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 228.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 228.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 262.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 295.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 160.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 59.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 211.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 228.2 |
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 |
---|---|---|---|
MnAgO2 (mp-997162) | 0.0146 | 0.044 | 3 |
CrAuO2 (mp-997159) | 0.0279 | 0.000 | 3 |
AgRhO2 (mp-997106) | 0.0389 | 0.038 | 3 |
CrAuO2 (mp-996996) | 0.0262 | 0.000 | 3 |
AgRhO2 (mp-1018033) | 0.0597 | 0.038 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Ag O |
Final Energy/Atom-6.1021 eV |
Corrected Energy-54.9874 eV
-54.9874 eV = -48.8165 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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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)