material

CoCu2O3

ID:

mp-20334


Material Details

Final Magnetic Moment
0.007 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-1.003 eV

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

Energy Above Hull / Atom
0.072 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
6.12 g/cm3

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

Decomposes To
CoO + 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 33996 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 1 0> 0.001 161.2
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.006 161.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.008 250.6
CsI (mp-614603) <1 0 0> <0 0 1> 0.009 184.7
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.010 161.2
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.011 265.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.017 161.2
MoSe2 (mp-1634) <1 0 1> <0 1 1> 0.018 104.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.021 154.6
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.022 149.4
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.023 154.6
GaN (mp-804) <1 1 0> <0 1 1> 0.024 174.1
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.024 313.5
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.026 128.9
Te2W (mp-22693) <0 1 1> <0 1 1> 0.030 174.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.031 237.4
GaP (mp-2490) <1 1 0> <0 1 0> 0.031 128.9
AlN (mp-661) <1 1 1> <0 0 1> 0.036 171.5
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.037 161.2
Mg (mp-153) <1 1 0> <0 1 1> 0.038 174.1
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.043 211.0
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.044 128.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.045 184.7
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.046 206.1
Cu (mp-30) <1 1 1> <0 0 1> 0.047 158.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.049 131.9
Ag (mp-124) <1 1 1> <0 0 1> 0.050 118.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.051 189.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.053 158.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.056 131.9
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.057 290.1
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.058 189.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.059 158.3
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.060 257.9
Ag (mp-124) <1 1 0> <0 1 0> 0.063 96.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.063 131.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.064 329.8
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.065 290.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.066 199.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.071 161.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.072 161.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.072 161.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.072 184.7
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.074 309.1
BN (mp-984) <1 0 0> <0 1 1> 0.074 174.1
GaN (mp-804) <1 0 1> <0 0 1> 0.079 211.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.081 250.6
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.083 225.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.084 184.7
Au (mp-81) <1 1 1> <0 0 1> 0.085 118.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaCu2O3 (mp-7466) 0.7038 0.031 3
SrUS2 (mp-674944) 0.7291 0.533 3
LiCu3O4 (mp-756188) 0.7254 0.047 3
CdCu2O3 (mp-754978) 0.5289 0.039 3
ZnCu2O3 (mp-754010) 0.2625 0.097 3
Cu2SiNiS4 (mp-1078922) 0.6782 0.285 4
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Cu_pv O
Final Energy/Atom
-5.3935 eV
Corrected Energy
-72.1204 eV
Uncorrected energy = -64.7224 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV Corrected energy = -72.1204 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33996
Submitted by
User remarks:
  • Cobalt dicopper oxide

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)