material

CoAgO2

ID:

mp-19178

DOI:

10.17188/1194002


Tags: Silver cobalt dioxide Silver cobaltate(III)

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
-1.045 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
7.31 g/cm3

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

Decomposes To
Stable
Band Gap
1.427 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.9
BN (mp-984) <0 0 1> <0 0 1> 0.000 21.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.003 21.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.005 94.8
BN (mp-984) <1 0 1> <0 0 1> 0.006 80.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.007 269.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.007 116.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.007 251.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.009 116.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.010 107.8
CdS (mp-672) <0 0 1> <0 0 1> 0.010 138.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.011 107.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.013 226.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.013 153.2
Ge (mp-32) <1 0 0> <0 0 1> 0.018 233.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.018 87.5
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.018 87.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.021 196.9
SiC (mp-8062) <1 1 0> <1 0 0> 0.021 107.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.022 94.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.024 284.4
SiC (mp-7631) <1 0 0> <1 1 0> 0.024 186.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.024 226.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.025 182.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.025 153.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.026 51.1
Mg (mp-153) <1 0 0> <1 1 0> 0.029 249.1
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.029 87.5
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.029 248.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.030 251.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.031 65.6
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.034 233.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.036 94.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.037 116.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.037 226.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.040 65.6
CdS (mp-672) <1 1 0> <0 0 1> 0.041 350.1
Ni (mp-23) <1 1 0> <0 0 1> 0.042 87.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.042 233.4
GaSe (mp-1943) <1 0 1> <0 0 1> 0.044 138.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.045 226.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.045 29.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.046 138.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.049 21.9
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.049 226.1
GaSe (mp-1943) <0 0 1> <0 0 1> 0.055 51.1
WS2 (mp-224) <1 0 0> <1 0 0> 0.055 179.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.056 218.8
InP (mp-20351) <1 1 1> <0 0 1> 0.057 182.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.057 226.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 101 83 0 0 0
101 155 83 0 0 0
83 83 365 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
11.6 -7 -1 0 0 0
-7 11.6 -1 0 0 0
-1 -1 3.2 0 0 0
0 0 0 102.2 0 0
0 0 0 0 102.2 0
0 0 0 0 0 37.2
Shear Modulus GV
36 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
5.63
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Ag O
Final Energy/Atom
-5.1790 eV
Corrected Energy
-47.9892 eV
-47.9892 eV = -41.4320 eV (uncorrected energy) - 3.7480 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 180888
  • 246157

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)