material

CdCu2O3

ID:

mp-754978

DOI:

10.17188/1289654


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
-1.052 eV

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

Energy Above Hull / Atom
0.044 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
6.56 g/cm3

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

Decomposes To
CdO + 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
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]
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.000 84.4
Ni (mp-23) <1 1 1> <0 1 0> 0.005 254.7
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.006 53.8
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.008 294.5
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.008 196.3
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.010 215.0
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.011 268.8
C (mp-48) <0 0 1> <0 1 1> 0.013 78.5
PbS (mp-21276) <1 1 1> <0 1 1> 0.014 314.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.016 53.8
Cu (mp-30) <1 1 1> <0 0 1> 0.016 338.7
CdS (mp-672) <1 1 1> <0 1 1> 0.017 157.0
GdScO3 (mp-5690) <1 1 1> <1 1 0> 0.018 215.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.022 176.7
NaCl (mp-22862) <1 1 1> <1 0 1> 0.026 168.9
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.028 196.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.029 191.5
MgO (mp-1265) <1 1 1> <1 0 1> 0.037 126.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.037 158.3
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.038 157.0
Fe2O3 (mp-24972) <1 1 1> <0 0 1> 0.038 250.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.040 316.6
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.041 235.6
Ni (mp-23) <1 0 0> <1 0 0> 0.041 197.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.041 117.8
Mg (mp-153) <1 0 0> <0 0 1> 0.044 117.8
GaN (mp-804) <1 0 0> <0 0 1> 0.044 117.8
CdS (mp-672) <1 0 1> <1 0 0> 0.045 197.9
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.046 215.0
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.047 295.6
Ni (mp-23) <1 1 0> <0 1 1> 0.048 157.0
Te2W (mp-22693) <1 0 0> <1 0 0> 0.051 197.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.051 79.1
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.052 215.0
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.053 274.8
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.054 327.5
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.055 215.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.056 235.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.056 191.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.057 279.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.058 316.6
Ag (mp-124) <1 0 0> <0 1 0> 0.059 291.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.059 126.7
AlN (mp-661) <1 1 0> <1 1 0> 0.062 53.8
SiC (mp-8062) <1 1 1> <0 1 1> 0.062 196.3
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.064 235.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.070 132.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.071 316.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.073 215.0
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.073 316.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 72 70 0 0 0
72 96 53 0 0 0
70 53 66 0 0 0
0 0 0 15 0 0
0 0 0 0 21 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
8 -2.4 -6.5 0 0 0
-2.4 19.4 -12.9 0 0 0
-6.5 -12.9 32.3 0 0 0
0 0 0 65.5 0 0
0 0 0 0 48 0
0 0 0 0 0 19.7
Shear Modulus GV
29 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
73 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiAlCrO3 (mp-770544) 0.7420 0.103 4
PdSe (mp-571383) 0.7106 0.000 2
PdSe (mp-21165) 0.7370 0.000 2
PdS (mp-20250) 0.7181 0.000 2
NaCuO2 (mp-754718) 0.5896 0.086 3
CoCu2O3 (mp-504858) 0.4601 0.085 3
CaCu2O3 (mp-7466) 0.5438 0.015 3
SrCu2O3 (mp-753181) 0.6278 0.030 3
ZnCu2O3 (mp-754010) 0.4711 0.099 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: Cd Cu_pv O
Final Energy/Atom
-4.6877 eV
Corrected Energy
-60.4661 eV
-60.4661 eV = -56.2524 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)