Final Magnetic Moment0.987 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-0.540 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.162 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + O2 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 232.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 139.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 255.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 97.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 225.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 210.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 240.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 232.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 322.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 270.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 67.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 240.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 262.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 120.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 195.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 139.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 69.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 210.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 67.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 210.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 240.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 270.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 161.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 307.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 315.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 240.3 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 330.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 67.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 232.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 300.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 201.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 187.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 172.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 157.7 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 307.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 142.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 201.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 120.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 120.1 |
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 |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.1439 | 0.085 | 3 |
Mn3CuO8 (mp-771841) | 0.1458 | 0.062 | 3 |
Mn2CrO6 (mp-775006) | 0.1463 | 0.085 | 3 |
Mn3CrO8 (mp-773365) | 0.1510 | 0.057 | 3 |
CrSbO4 (mp-771809) | 0.1452 | 0.120 | 3 |
CaNiWO6 (mvc-14986) | 0.5607 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5510 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5510 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5196 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5640 | 0.082 | 4 |
SnO2 (mvc-11686) | 0.0982 | 0.153 | 2 |
MoO2 (mp-25571) | 0.1021 | 0.246 | 2 |
CuO2 (mp-703914) | 0.0519 | 0.162 | 2 |
TiO2 (mvc-12939) | 0.0997 | 0.153 | 2 |
FeO2 (mp-25519) | 0.0608 | 0.613 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv O |
Final Energy/Atom-4.7368 eV |
Corrected Energy-15.6150 eV
-15.6150 eV = -14.2105 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)