Final Magnetic Moment0.007 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-0.779 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.171 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCuO |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 76.0 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 76.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 215.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 71.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 50.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 177.4 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 278.8 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 124.1 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 124.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 161.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 340.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 143.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 35.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 50.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 125.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 143.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 278.8 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 0> | 202.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 152.1 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 0> | 161.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 197.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 161.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 341.4 |
WS2 (mp-224) | <0 0 1> | <1 1 0> | 177.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 177.4 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 93.1 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 217.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 286.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 228.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 50.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 341.4 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 71.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 17.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 278.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 286.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 25.3 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 31.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 177.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 268.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 233.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 179.2 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 155.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 286.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 89.6 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 177.4 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 152.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 107.5 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 278.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 126.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
201 | 166 | 166 | 0 | 0 | 0 |
166 | 201 | 166 | 0 | 0 | 0 |
166 | 166 | 201 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.1 | -9.1 | -9.1 | 0 | 0 | 0 |
-9.1 | 20.1 | -9.1 | 0 | 0 | 0 |
-9.1 | -9.1 | 20.1 | 0 | 0 | 0 |
0 | 0 | 0 | 20.1 | 0 | 0 |
0 | 0 | 0 | 0 | 20.1 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV37 GPa |
Bulk Modulus KV178 GPa |
Shear Modulus GR28 GPa |
Bulk Modulus KR178 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH178 GPa |
Elastic Anisotropy1.51 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCoO2 (mp-779972) | 0.0203 | 0.103 | 3 |
LiInSe2 (mp-10618) | 0.0563 | 0.081 | 3 |
LiHoSe2 (mp-15796) | 0.0566 | 0.000 | 3 |
LiErSe2 (mp-15797) | 0.0416 | 0.000 | 3 |
NaSm2Se3 (mp-36966) | 0.0521 | 0.001 | 3 |
Mg30NiCO32 (mp-1098942) | 0.0357 | 0.177 | 4 |
Mg30NiCO32 (mp-1098940) | 0.0357 | 0.215 | 4 |
Mg30BCO32 (mp-1038423) | 0.0465 | 0.282 | 4 |
Mg30NiCO32 (mp-1036764) | 0.0454 | 0.215 | 4 |
Mg30FeBO32 (mp-1037420) | 0.0407 | 0.164 | 4 |
NiO (mp-715434) | 0.0047 | 0.000 | 2 |
MnS (mp-850034) | 0.0239 | 0.000 | 2 |
CoO (mp-715442) | 0.0047 | 0.037 | 2 |
KC (mp-1064300) | 0.0573 | 2.337 | 2 |
MnO (mp-714882) | 0.0535 | 0.000 | 2 |
K (mp-998881) | 0.1221 | 0.120 | 1 |
Bi (mp-567597) | 0.1218 | 0.050 | 1 |
U (mp-1056699) | 0.1210 | 0.166 | 1 |
S (mp-10869) | 0.1207 | 0.626 | 1 |
P (mp-53) | 0.1213 | 0.144 | 1 |
Explore more synthesis descriptions for materials of composition CuO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv O |
Final Energy/Atom-4.9517 eV |
Corrected Energy-10.6057 eV
-10.6057 eV = -9.9034 eV (uncorrected energy) - 0.7023 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)