Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-1.634 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCrAuO2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 76.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 81.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 139.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 122.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 294.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 155.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 90.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 304.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 196.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 152.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 147.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 311.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 342.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 229.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 57.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 163.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 262.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 262.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 329.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 212.9 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 304.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 286.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 163.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 204.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 304.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 229.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 57.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 221.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 163.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 106.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 171.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 155.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.1 |
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 |
---|---|---|---|
MnAgO2 (mp-997160) | 0.0279 | 0.044 | 3 |
MnAgO2 (mp-997162) | 0.0266 | 0.044 | 3 |
AgRhO2 (mp-997106) | 0.0328 | 0.038 | 3 |
CrAuO2 (mp-996996) | 0.0046 | 0.000 | 3 |
AgRhO2 (mp-1018033) | 0.0605 | 0.038 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv Au O |
Final Energy/Atom-6.4849 eV |
Corrected Energy-58.7147 eV
-58.7147 eV = -51.8795 eV (uncorrected energy) - 4.0260 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)