material

Cu2O3

ID:

mp-771359

DOI:

10.17188/1300466


Material Details

Final Magnetic Moment
0.018 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
-0.843 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
5.71 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
Ia3 [206]
Hall
-I 2b 2c 3
Point Group
m3
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaSe (mp-1943) <0 0 1> <1 1 1> 0.003 151.1
Au (mp-81) <1 0 0> <1 0 0> 0.004 87.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.007 123.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.023 123.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.023 87.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.031 123.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.031 87.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.035 87.2
Ag (mp-124) <1 0 0> <1 0 0> 0.035 87.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.041 261.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.043 123.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.043 87.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.060 87.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.061 246.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.063 246.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.064 174.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.068 151.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.075 123.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.076 87.2
Ni (mp-23) <1 1 1> <1 1 1> 0.089 151.1
AlN (mp-661) <1 1 0> <1 1 0> 0.094 246.7
InP (mp-20351) <1 0 0> <1 0 0> 0.160 174.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.164 246.7
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.225 261.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.253 246.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.267 261.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.271 246.7
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.292 261.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.352 261.7
YAlO3 (mp-3792) <1 0 1> <1 1 0> 0.377 246.7
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.384 246.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.440 123.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.441 151.1
Si (mp-149) <1 1 0> <1 1 0> 0.455 123.4
Si (mp-149) <1 1 1> <1 1 1> 0.456 151.1
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.484 261.7
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.514 123.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.537 261.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.607 174.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
236 121 121 0 0 0
121 236 121 0 0 0
121 121 236 0 0 0
0 0 0 54 0 0
0 0 0 0 54 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
6.5 -2.2 -2.2 0 0 0
-2.2 6.5 -2.2 0 0 0
-2.2 -2.2 6.5 0 0 0
0 0 0 18.4 0 0
0 0 0 0 18.4 0
0 0 0 0 0 18.4
Shear Modulus GV
56 GPa
Bulk Modulus KV
159 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
159 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
159 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCoO3 (mp-765806) 0.3570 0.068 3
MnSnO3 (mp-691106) 0.3479 0.023 3
MnFeO3 (mp-691168) 0.2500 0.000 3
Cu3TeO6 (mp-21861) 0.3310 0.016 3
MnZnO3 (mp-770583) 0.3624 0.005 3
CaLa2BiO6 (mvc-15176) 0.3657 0.079 4
Li3Fe(SbO3)4 (mp-772701) 0.3694 0.066 4
Li3Mn(SbO3)4 (mp-771739) 0.3477 0.064 4
Mg2TaWO6 (mvc-5863) 0.3655 0.100 4
Mn2FeWO6 (mp-1078277) 0.3637 0.102 4
Te2Ir (mp-569322) 0.3908 0.015 2
Mn2O3 (mp-565203) 0.2379 0.000 2
Mn2O3 (mp-542877) 0.1228 0.004 2
Te2Ir (mp-1551) 0.4114 0.000 2
Mn2O3 (mp-562091) 0.1550 0.004 2
Li4Fe2TeWO12 (mp-768021) 0.3659 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.4183 0.080 5
Li4Mn2TeWO12 (mp-768044) 0.3815 0.059 5
Li4TiMn(WO6)2 (mp-770980) 0.5536 0.037 5
Li4V2CrTeO12 (mp-775632) 0.5606 0.103 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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
-5.0226 eV
Corrected Energy
-217.7581 eV
-217.7581 eV = -200.9032 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)