material

CuO
ID:

mp-704645
DOI:

10.17188/1285757

Tags: High pressure experimental phase Copper oxide (1/1) Tenorite Copper oxide

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.943 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
5.94 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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 16025 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%)

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:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
202 77 122 -0 -0 0
77 202 122 -0 -0 0
122 122 335 -0 -1 0
-0 -0 -0 13 0 -0
-0 -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 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 76.9 -0.1 0.3
0 0 0.2 -0.1 76.9 0.2
0 -0.1 0 0.3 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
5.97
Poisson's Ratio
0.42

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPtO2 (mp-997098) 0.1608 0.005 3
CuPdO2 (mp-997012) 0.1805 0.000 3
LiAgO2 (mp-996988) 0.2628 0.046 3
LiAuO2 (mp-996959) 0.2298 0.000 3
CuPtO2 (mp-996954) 0.2578 0.024 3
Cu2SiNiS4 (mp-1078922) 0.4618 0.285 4
CrO (mp-780820) 0.1988 0.005 2
PtS (mp-288) 0.2006 0.000 2
PdO (mp-1336) 0.2027 0.000 2
CuO (mp-1692) 0.1314 0.000 2
CuO (mp-1064456) 0.0722 0.001 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-012-6326-1
Ba0.85Ca0.15Ti0.90Zr0.10O3+x mol% CuO (BCZTx) (x=0, 0.5, 1.0, 1.5, 2.0, and 3.0mol%) ceramics were prepared by a conventional ceramic fabrication technique, and BaCO3 (99.0%), CaCO3 (99.9%), T [...]
10.1007/s10854-007-9393-3
Glasses of xCuO(100-x)[3Bi2O3B2O3] system were prepared. Pure reagent compounds, i.e. H3BO3, Bi2O3 and CuO were used as start materials. The components were mixed in suitable proportion to obtain th [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition CuO.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv O
Final Energy/Atom
-5.1226 eV
Corrected Energy
-21.8645 eV
Uncorrected energy = -20.4905 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Corrected energy = -21.8645 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 291393
  • 291390
  • 291387
  • 67850
  • 16025
  • 653723
  • 31059
  • 43180
  • 69094
  • 628618
  • 92368
  • 43179
  • 628614
  • 43181
  • 87125
  • 87123
  • 26715
  • 92366
  • 628615
  • 92367
  • 92365
  • 160630
  • 87122
  • 628616
  • 87124
  • 628612
  • 92364
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User remarks:
  • Copper 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)