Final Magnetic Moment0.048 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-0.713 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density6.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O + CuO |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 1 1> | 168.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 229.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 196.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 295.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 278.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 147.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 266.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 215.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 65.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 32.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 228.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 311.4 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 147.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 124.2 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 215.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 32.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 215.0 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 229.5 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 215.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 229.5 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 98.3 |
C (mp-48) | <1 0 0> | <1 1 0> | 268.7 |
C (mp-48) | <1 0 1> | <1 1 1> | 224.7 |
C (mp-48) | <1 1 0> | <0 0 1> | 278.6 |
C (mp-48) | <1 1 1> | <1 0 0> | 228.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 190.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 32.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 228.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 344.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 289.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 278.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 331.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 224.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 112.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 229.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 327.8 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 289.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 311.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 295.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 304.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 289.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 245.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 131.1 |
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 |
---|---|---|---|
Li(CuO)3 (mp-765613) | 0.6195 | 0.038 | 3 |
Na(CuO)2 (mp-760829) | 0.5660 | 0.017 | 3 |
Li(CuO)2 (mp-18162) | 0.6255 | 0.005 | 3 |
Li(CuO)2 (mp-553966) | 0.6189 | 0.015 | 3 |
Li(CuO)3 (mp-753848) | 0.2639 | 0.040 | 3 |
NaCdCuSe2 (mp-1094117) | 0.6710 | 0.286 | 4 |
Pd3N2 (mp-1080191) | 0.7135 | 0.523 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv O |
Final Energy/Atom-4.8749 eV |
Corrected Energy-72.4628 eV
-72.4628 eV = -68.2491 eV (uncorrected energy) - 4.2137 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)