material

Cu2O

ID:

mp-361

DOI:

10.17188/1207131


Tags: Cuprite Dicopper oxide High pressure experimental phase

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
-0.649 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
6.03 g/cm3

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

Decomposes To
Stable
Band Gap
0.500 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
Pn3m [224]
Hall
P 4n 2 3 1n
Point Group
m3m
Crystal System
cubic

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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 222.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.5
Al (mp-134) <1 1 0> <1 1 0> 0.002 208.0
Al (mp-134) <1 0 0> <1 0 0> 0.002 147.1
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.002 234.0
GaN (mp-804) <1 1 0> <1 1 0> 0.002 234.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.003 78.0
C (mp-48) <1 1 1> <1 0 0> 0.004 202.2
Ge (mp-32) <1 0 0> <1 0 0> 0.006 165.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.006 165.5
C (mp-66) <1 0 0> <1 0 0> 0.007 165.5
Ni (mp-23) <1 1 0> <1 1 0> 0.008 52.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.012 275.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.012 222.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.012 349.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 208.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 147.1
NaCl (mp-22862) <1 1 1> <1 1 1> 0.022 222.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.028 294.2
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.028 95.5
GaSe (mp-1943) <0 0 1> <1 0 0> 0.035 239.0
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.038 91.9
C (mp-48) <1 0 1> <1 0 0> 0.043 220.6
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.043 349.3
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.044 286.0
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.045 127.4
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.045 104.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.045 73.5
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.046 182.0
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.046 275.8
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.049 208.0
WS2 (mp-224) <1 1 0> <1 0 0> 0.050 312.6
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.051 222.9
BN (mp-984) <1 1 1> <1 0 0> 0.051 202.2
Mg (mp-153) <1 1 0> <1 1 0> 0.053 234.0
C (mp-48) <1 0 0> <1 1 0> 0.054 286.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.055 95.5
InAs (mp-20305) <1 1 1> <1 0 0> 0.058 330.9
CdS (mp-672) <0 0 1> <1 0 0> 0.058 91.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.058 55.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.058 202.2
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.059 330.9
CaCO3 (mp-3953) <1 0 0> <1 1 0> 0.059 260.0
Mg (mp-153) <1 0 0> <1 1 0> 0.059 182.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.060 234.0
KCl (mp-23193) <1 0 0> <1 0 0> 0.060 165.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.061 182.0
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.061 110.3
Mg (mp-153) <0 0 1> <1 0 0> 0.063 183.9
InP (mp-20351) <1 1 1> <1 0 0> 0.064 183.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
124 105 105 0 0 0
105 124 105 0 0 0
105 105 124 0 0 0
0 0 0 8 0 0
0 0 0 0 8 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
36.3 -16.6 -16.6 0 0 0
-16.6 36.3 -16.6 0 0 0
-16.6 -16.6 36.3 0 0 0
0 0 0 130 0 0
0 0 0 0 130 0
0 0 0 0 0 130
Shear Modulus GV
8 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ag3AuS2 (mp-34460) 0.4518 0.000 3
Be(CN)2 (mp-35687) 0.7135 0.226 3
AlPO4 (mp-545974) 0.4537 0.010 3
Mg2ZnN2 (mp-1029265) 0.7128 1.950 3
ZnSO4 (mp-545756) 0.6996 0.038 3
CuCSN (mp-672285) 0.7330 0.159 4
CuCSN (mp-559044) 0.7279 0.159 4
Cs2Se (mp-1011697) 0.0000 0.310 2
Pd2O (mp-10729) 0.0000 0.140 2
CdB2 (mp-1072852) 0.0000 2.574 2
Ag2O (mp-353) 0.0000 0.000 2
Ti2H (mp-1077045) 0.0000 0.046 2
C (mp-1095534) 0.6917 1.120 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Copper metal and copper(I) oxide (cuprite, cuprous oxide) nanoparticles (Cu-NPs and Cu2O-NPs) were prepared from different readily available copper salts by means of microwave irradiation in propylene [...]
All the chemical reagents were of analytical grade and used as purchased without any further purification. Spherical Cu2O was prepared via a facile solution-based chemical precipitation method. In a t [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Cu2O.

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: O Cu_pv
Final Energy/Atom
-4.7932 eV
Corrected Energy
-30.1637 eV
-30.1637 eV = -28.7591 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167446
  • 173982
  • 31057
  • 52043
  • 38233
  • 246903
  • 173983
  • 628621
  • 172174
  • 190598
  • 63281
  • 190597
  • 53322
  • 261853
  • 628619
  • 180846
  • 26963
Submitted by
User remarks:
  • High pressure experimental phase
  • Cuprite
  • Dicopper oxide - HP II

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)