material

Cu2O

ID:

mp-361

DOI:

10.17188/1207131


Tags: Dicopper oxide - HP II Dicopper(I) oxide Copper(I) oxide Cuprite

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
-0.650 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
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
  • 628619
  • 63281
  • 53322
  • 52043
  • 628621
  • 172174
  • 31057
  • 26963
  • 180846
  • 167446
  • 246903
  • 38233
  • 261853
  • 173982
  • 173983

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)