material

CuO

ID:

mp-1692

DOI:

10.17188/1192239


Tags: Copper oxide Tenorite

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.954 eV

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

Energy Above Hull / Atom
0.000 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
5.94 g/cm3

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

Decomposes To
Stable
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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
TePb (mp-19717) <1 0 0> <0 0 1> 0.001 43.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.001 257.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 77.7
Ag (mp-124) <1 0 0> <0 0 1> 0.003 17.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.003 43.2
Mg (mp-153) <0 0 1> <1 1 1> 0.007 184.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.009 77.7
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.012 90.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.013 112.2
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.014 215.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.014 184.8
WS2 (mp-224) <0 0 1> <1 1 1> 0.015 184.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.015 250.3
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.015 149.9
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.018 235.6
GaN (mp-804) <1 1 1> <0 0 1> 0.019 276.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.019 77.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.021 293.5
Au (mp-81) <1 0 0> <0 0 1> 0.029 17.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.032 166.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.039 215.8
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.040 136.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.042 287.8
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.045 319.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.045 121.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.050 45.4
Si (mp-149) <1 1 0> <1 0 0> 0.054 212.1
CdS (mp-672) <1 0 0> <1 1 0> 0.054 85.7
Cu (mp-30) <1 1 1> <1 0 0> 0.056 45.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.057 212.1
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.058 278.5
Ni (mp-23) <1 1 1> <0 0 1> 0.060 189.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.061 151.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.061 272.6
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.061 254.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.062 272.6
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.068 257.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.070 250.3
C (mp-48) <1 0 0> <1 1 0> 0.071 192.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.074 77.7
Au (mp-81) <1 1 1> <1 0 0> 0.074 30.3
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.080 224.4
Ag (mp-124) <1 1 0> <0 0 1> 0.081 120.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.081 250.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.082 196.9
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.082 106.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.082 112.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.086 69.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.088 138.1
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.091 207.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
198 75 119 0 0 0
75 198 119 0 0 0
119 119 332 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
6.7 -1.4 -1.9 0 0 0
-1.4 6.7 -1.9 0 0 0
-1.9 -1.9 4.4 0 0 0
0 0 0 74.5 0 0
0 0 0 0 74.5 0
0 0 0 0 0 139.5
Shear Modulus GV
35 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
6.13
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv
Final Energy/Atom
-5.1196 eV
Corrected Energy
-21.8831 eV
-21.8831 eV = -20.4785 eV (uncorrected energy) - 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
  • 653723
  • 87126

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)