material

CoCuO2

ID:

mp-504711

DOI:

10.17188/1262009


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.165 eV

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

Energy Above Hull / Atom
0.001 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
6.34 g/cm3

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

Decomposes To
CoCuO2
Band Gap
0.086 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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.

Apply Gaussian smoothing:

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]
Ni (mp-23) <1 0 0> <0 0 1> 0.002 135.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 192.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.007 221.1
Ni (mp-23) <1 1 1> <0 0 1> 0.009 21.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.012 178.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.019 228.3
GaN (mp-804) <1 1 1> <0 0 1> 0.022 214.0
Al (mp-134) <1 0 0> <0 0 1> 0.023 114.1
LaF3 (mp-905) <0 0 1> <0 0 1> 0.026 135.5
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.028 321.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 114.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.031 97.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.033 249.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.033 349.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.034 146.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.036 28.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.037 28.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.040 214.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.041 228.3
InSb (mp-20012) <1 0 0> <0 0 1> 0.042 349.5
SiC (mp-11714) <1 0 0> <0 0 1> 0.042 249.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.050 278.2
Al (mp-134) <1 1 1> <0 0 1> 0.055 28.5
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.055 228.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.062 292.5
Mg (mp-153) <1 1 1> <0 0 1> 0.070 214.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.071 49.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.075 146.6
CdS (mp-672) <1 0 1> <0 0 1> 0.075 263.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.080 313.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.081 114.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.081 249.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.082 146.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.087 28.5
CdTe (mp-406) <1 1 0> <0 0 1> 0.088 249.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.090 278.2
Mg (mp-153) <1 0 0> <0 0 1> 0.097 285.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.100 221.1
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.101 114.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.103 244.3
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.103 92.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.109 285.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.109 28.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.113 107.0
Al (mp-134) <1 1 0> <0 0 1> 0.113 114.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.114 92.7
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.115 285.3
TiO2 (mp-390) <1 0 1> <0 0 1> 0.118 321.0
C (mp-48) <0 0 1> <0 0 1> 0.124 21.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.129 349.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
238 127 188 6 0 0
127 238 188 -6 0 0
188 188 628 0 0 0
6 -6 0 1 0 0
0 0 0 0 1 6
0 0 0 0 6 55
Compliance Tensor Sij (10-12Pa-1)
10.2 -6.2 -1.2 -70.3 0 0
-6.2 10.2 -1.2 70.3 0 0
-1.2 -1.2 2.3 0 0 0
-70.3 70.3 0 1328.1 0 0
0 0 0 0 1328.1 -140.7
0 0 0 0 -140.7 32.9
Shear Modulus GV
52 GPa
Bulk Modulus KV
234 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
182 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
136.53
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca2BN2F (mp-10233) 0.7223 0.000 4
Ca2BHN2 (mp-24266) 0.7335 0.000 4
NaCNO (mp-546500) 0.6670 0.000 4
NaN3 (mp-22003) 0.7064 0.001 2
AlCuO2 (mvc-11024) 0.1112 0.000 3
AlCuO2 (mvc-11699) 0.1050 0.000 3
CrAuS2 (mp-7113) 0.0940 0.000 3
AlCuO2 (mp-3098) 0.1078 0.000 3
AlCuO2 (mp-3748) 0.1077 0.000 3
LiMn3Al2(HO2)6 (mp-762526) 0.6855 0.023 5
LiMn3Al2(HO2)6 (mp-690617) 0.6195 0.000 5
LiMn3Al2(HO2)6 (mp-762521) 0.7188 0.022 5
LiMn3Al2(HO2)6 (mp-762476) 0.6947 0.022 5
LiMn3Al2(HO2)6 (mp-763680) 0.6098 0.000 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co Cu_pv
Final Energy/Atom
-5.6150 eV
Corrected Energy
-25.7386 eV
-25.7386 eV = -22.4601 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 27803
Submitted by
User remarks:
  • High pressure experimental phase
  • Cobalt(III) copper(I) 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)