material

CuO

ID:

mp-704419

DOI:

10.17188/1285720


Tags: Copper oxide

Material Details

Final Magnetic Moment
-0.022 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.761 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.193 eV

The 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.

Density
6.94 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
CuO
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 279.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 124.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 124.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.001 215.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 161.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.003 177.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 143.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 35.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 50.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.007 279.6
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.008 152.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.011 341.4
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.012 71.9
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.013 50.8
CdS (mp-672) <1 0 0> <1 0 0> 0.015 143.8
LiAlO2 (mp-3427) <1 0 1> <1 1 1> 0.021 342.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 93.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.025 125.8
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.026 161.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.032 71.9
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.033 203.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.036 18.0
Ge (mp-32) <1 1 0> <1 1 0> 0.037 279.6
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.037 342.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.038 25.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.039 31.1
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.047 280.1
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.048 269.6
TiO2 (mp-390) <1 1 1> <1 1 1> 0.056 217.9
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.058 305.5
CdS (mp-672) <1 0 1> <1 0 0> 0.058 197.7
Ni (mp-23) <1 0 0> <1 0 0> 0.064 161.7
WS2 (mp-224) <0 0 1> <1 1 0> 0.065 177.9
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.066 177.9
SiC (mp-7631) <1 0 0> <1 0 0> 0.068 233.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.069 287.5
GaN (mp-804) <0 0 1> <1 1 0> 0.071 177.9
KCl (mp-23193) <1 0 0> <1 0 0> 0.072 161.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.073 287.5
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.073 155.6
KCl (mp-23193) <1 1 0> <1 1 0> 0.076 228.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.077 287.5
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.083 93.4
InP (mp-20351) <1 0 0> <1 0 0> 0.089 35.9
InP (mp-20351) <1 1 1> <1 1 0> 0.091 305.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.092 71.9
InP (mp-20351) <1 1 0> <1 1 0> 0.093 50.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.095 89.9
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.097 101.7
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.098 124.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 167 167 0 0 0
167 202 167 0 0 0
167 167 202 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)
19.5 -8.8 -8.8 0 0 0
-8.8 19.5 -8.8 0 0 0
-8.8 -8.8 19.5 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 GV
37 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
1.42
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Cu_pv O
Final Energy/Atom
-4.9270 eV
Corrected Energy
-21.1125 eV
-21.1125 eV = -19.7079 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61323
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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)