material

CuO

ID:

mp-704645

DOI:

10.17188/1285757


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
Non-magnetic
Formation Energy / Atom
-0.949 eV

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

Energy Above Hull / Atom
0.005 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
5.95 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

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]
WS2 (mp-224) <1 1 1> <1 0 0> 0.011 317.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.016 155.3
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.017 155.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.018 310.5
Ge (mp-32) <1 0 0> <1 0 1> 0.020 167.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.021 155.3
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.021 221.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.022 327.8
Ag (mp-124) <1 0 0> <0 0 1> 0.022 17.3
Ni (mp-23) <1 1 0> <0 1 1> 0.025 138.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.025 250.6
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.027 327.8
ZnO (mp-2133) <1 0 0> <1 0 1> 0.028 139.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.029 155.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.031 69.0
Si (mp-149) <1 1 0> <1 1 0> 0.031 211.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.033 211.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.037 293.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.037 138.0
Al (mp-134) <1 1 0> <0 0 1> 0.037 69.0
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.039 281.3
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.040 103.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.047 172.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.047 190.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.048 155.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.048 317.0
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.049 221.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.052 172.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.052 224.3
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.053 211.3
Au (mp-81) <1 0 0> <0 0 1> 0.054 17.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.054 167.1
Au (mp-81) <1 1 1> <1 0 0> 0.055 211.3
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.056 274.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.058 147.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.063 274.8
CdS (mp-672) <1 1 1> <0 1 0> 0.064 259.7
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.066 155.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.067 120.8
SiC (mp-11714) <1 1 1> <1 1 0> 0.067 272.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.070 211.7
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.070 138.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.071 242.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.072 51.8
Cu (mp-30) <1 0 0> <1 0 0> 0.079 105.7
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.080 138.0
TiO2 (mp-390) <1 0 1> <0 1 0> 0.085 238.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.086 167.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.087 242.0
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.087 272.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 77 122 -0 -1 0
77 202 122 -0 -0 0
122 122 335 -0 -1 0
-0 -0 -0 13 0 -0
-1 -0 -1 0 13 -0
0 0 0 -0 -0 8
Compliance Tensor Sij (10-12Pa-1)
6.6 -1.4 -1.9 0 0.2 0
-1.4 6.6 -1.9 0.2 0 -0.1
-1.9 -1.9 4.4 0 0.2 0
0 0.2 0 77.6 -0.1 0.5
0.2 0 0.2 -0.1 77.6 0.2
0 -0.1 0 0.5 0.2 129.1
Shear Modulus GV
35 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
6.00
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
128
U Values
--
Pseudopotentials
VASP PAW: Cu_pv O
Final Energy/Atom
-5.1151 eV
Corrected Energy
-21.8651 eV
-21.8651 eV = -20.4605 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26715
  • 69758
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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)