material

ZnCu2O3

ID:

mp-754010

DOI:

10.17188/1289215


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
Non-magnetic
Formation Energy / Atom
-1.136 eV

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

Energy Above Hull / Atom
0.099 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
6.08 g/cm3

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

Decomposes To
CuO + ZnO
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
LiF (mp-1138) <1 0 0> <0 1 1> 0.008 217.4
GaN (mp-804) <1 0 0> <1 1 0> 0.009 50.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.010 151.6
C (mp-48) <1 0 0> <0 0 1> 0.011 135.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.011 151.6
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.012 157.3
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.012 108.7
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.013 108.7
Mg (mp-153) <1 1 0> <1 1 0> 0.013 202.6
InP (mp-20351) <1 1 0> <0 1 0> 0.013 100.8
ZnO (mp-2133) <0 0 1> <0 1 0> 0.015 168.0
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.018 152.0
CdS (mp-672) <1 1 0> <0 0 1> 0.027 352.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.028 151.6
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.028 253.3
Au (mp-81) <1 1 1> <1 0 1> 0.028 120.7
GaN (mp-804) <1 1 0> <1 1 0> 0.029 202.6
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.031 181.2
TePb (mp-19717) <1 0 0> <0 1 1> 0.031 217.4
CdTe (mp-406) <1 0 0> <0 1 1> 0.031 217.4
Ag (mp-124) <1 1 1> <1 0 1> 0.032 120.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.033 265.3
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.036 216.8
CdS (mp-672) <1 0 0> <0 1 1> 0.036 144.9
YAlO3 (mp-3792) <1 1 1> <1 1 1> 0.036 314.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.039 189.5
InSb (mp-20012) <1 0 0> <0 1 1> 0.040 217.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.046 216.8
NdGaO3 (mp-3196) <1 1 0> <0 1 1> 0.050 181.2
MgF2 (mp-1249) <0 0 1> <0 1 1> 0.051 108.7
C (mp-66) <1 1 0> <0 1 0> 0.056 201.7
PbS (mp-21276) <1 1 0> <0 1 0> 0.057 100.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.057 108.4
SiC (mp-11714) <1 0 1> <1 1 1> 0.063 262.2
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.070 108.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.075 216.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.078 257.4
Mg (mp-153) <1 0 0> <1 1 0> 0.079 50.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.081 201.2
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.083 265.3
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.084 134.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.088 54.2
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.090 217.4
BN (mp-984) <1 0 0> <0 0 1> 0.091 135.5
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.093 216.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.095 338.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.095 189.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.102 243.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.102 216.8
Ni (mp-23) <1 0 0> <0 1 1> 0.103 36.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 97 104 0 0 0
97 137 55 0 0 0
104 55 87 0 0 0
0 0 0 18 0 0
0 0 0 0 40 0
0 0 0 0 0 63
Compliance Tensor Sij (10-12Pa-1)
7.9 -2.4 -7.8 0 0 0
-2.4 10.6 -3.8 0 0 0
-7.8 -3.8 23.2 0 0 0
0 0 0 56.6 0 0
0 0 0 0 25.3 0
0 0 0 0 0 15.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
111 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
92 GPa
Elastic Anisotropy
2.25
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PdSe (mp-571383) 0.6608 0.000 2
CrO (mp-850015) 0.6822 0.142 2
PbO (mp-677074) 0.6844 0.406 2
PdS (mp-20250) 0.6606 0.000 2
CrO (mp-777554) 0.6720 0.152 2
AgAuO2 (mp-996980) 0.5880 0.005 3
CuPdO2 (mp-997012) 0.6044 0.000 3
CdCu2O3 (mp-754978) 0.4711 0.044 3
LiNiO2 (mp-25596) 0.6171 0.169 3
CoCu2O3 (mp-504858) 0.2372 0.085 3
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: Zn Cu_pv O
Final Energy/Atom
-4.8313 eV
Corrected Energy
-62.1888 eV
-62.1888 eV = -57.9750 eV (uncorrected energy) - 4.2137 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)