material

CuAgO2

ID:

mp-7237

DOI:

10.17188/1287609


Tags: Silver copper(III) oxide

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
-0.715 eV

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

Energy Above Hull / Atom
0.020 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
CuAgO2
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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <1 0 0> <1 0 -1> 0.000 118.1
YAlO3 (mp-3792) <0 0 1> <1 0 -1> 0.002 196.8
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.003 255.9
PbS (mp-21276) <1 1 0> <1 0 0> 0.003 51.2
YAlO3 (mp-3792) <1 0 1> <1 0 -1> 0.004 98.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.005 51.2
BN (mp-984) <0 0 1> <1 1 0> 0.006 120.6
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.013 148.9
Mg (mp-153) <1 0 0> <1 0 -1> 0.013 118.1
Ni (mp-23) <1 1 1> <0 0 1> 0.014 148.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.016 130.2
ZrO2 (mp-2858) <1 1 1> <0 1 1> 0.017 204.4
BaTiO3 (mp-5986) <1 1 0> <1 0 -1> 0.019 118.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.019 187.7
Si (mp-149) <1 1 0> <0 0 1> 0.022 297.7
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.022 182.0
Te2W (mp-22693) <0 0 1> <1 0 -1> 0.023 177.1
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.024 254.8
CdSe (mp-2691) <1 1 0> <0 1 1> 0.025 163.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.025 297.7
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.025 102.4
GaSb (mp-1156) <1 1 0> <0 1 1> 0.025 163.5
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.026 204.4
C (mp-48) <1 1 1> <1 1 0> 0.027 201.0
PbSe (mp-2201) <1 1 0> <0 1 1> 0.028 163.5
SiC (mp-8062) <1 1 0> <0 1 1> 0.029 81.8
CdS (mp-672) <0 0 1> <0 1 0> 0.030 182.0
CdTe (mp-406) <1 0 0> <0 0 1> 0.031 130.2
NaCl (mp-22862) <1 1 0> <1 0 0> 0.031 136.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.032 119.4
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.034 314.8
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.035 297.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.035 186.0
TePb (mp-19717) <1 0 0> <0 0 1> 0.036 130.2
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.037 157.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.039 130.2
ZnO (mp-2133) <0 0 1> <1 0 0> 0.039 102.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.041 186.0
Ga2O3 (mp-886) <1 0 1> <0 1 1> 0.041 327.0
LaAlO3 (mp-2920) <1 0 0> <1 0 -1> 0.041 216.4
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.043 145.6
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.043 314.8
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.044 163.5
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.047 281.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.048 221.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.051 130.2
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.052 78.7
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.053 78.7
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.053 160.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.055 68.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 29 20 0 0 0
29 248 32 0 3 0
20 32 50 0 6 0
0 0 0 17 0 -4
0 3 6 0 6 0
0 0 0 -4 0 -3
Compliance Tensor Sij (10-12Pa-1)
34 -2.3 -13.9 0 13.2 0
-2.3 4.6 -2.1 0 0 0
-13.9 -2.1 31.1 0 -30.4 0
0 0 0 41.6 0 -64
13.2 0 -30.4 0 194.3 0
0 0 0 -64 0 -260.2
Shear Modulus GV
21 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
-2.20
Poisson's Ratio
0.16

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: O Cu_pv Ag
Final Energy/Atom
-4.5645 eV
Corrected Energy
-39.3248 eV
-39.3248 eV = -36.5157 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93880

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)