material

CoAgO3

ID:

mp-769661

DOI:

10.17188/1299000


Material Details

Final Magnetic Moment
3.995 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.784 eV

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

Energy Above Hull / Atom
0.083 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
6.34 g/cm3

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

Decomposes To
CoAgO2 + Ag3O4 + CoO2
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
R3 [148]
Hall
-R 3
Point Group
3
Crystal System
trigonal

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 86.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.001 259.6
C (mp-48) <0 0 1> <0 0 1> 0.002 194.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 281.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.011 281.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.015 302.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.016 156.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.017 367.7
AlN (mp-661) <1 0 0> <1 0 0> 0.018 78.0
BN (mp-984) <1 1 1> <1 1 0> 0.023 135.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.027 234.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.034 281.2
BN (mp-984) <1 0 1> <1 0 1> 0.034 80.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.038 281.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.042 194.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.045 21.6
BN (mp-984) <1 0 0> <1 0 0> 0.048 78.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.048 259.6
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.050 156.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.054 259.6
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.055 281.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.056 302.8
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.058 312.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.059 194.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.064 64.9
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.066 151.4
BN (mp-984) <0 0 1> <0 0 1> 0.067 21.6
SiC (mp-8062) <1 1 0> <0 0 1> 0.069 108.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.070 86.5
C (mp-66) <1 1 0> <1 0 1> 0.070 161.9
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.072 234.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.076 194.7
Al (mp-134) <1 1 0> <0 0 1> 0.078 346.1
Al (mp-134) <1 0 0> <0 0 1> 0.078 346.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.084 346.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.085 281.2
AlN (mp-661) <0 0 1> <0 0 1> 0.087 259.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.090 259.6
C (mp-48) <1 1 1> <1 1 0> 0.090 135.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.093 234.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.097 346.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.100 156.0
Ni (mp-23) <1 1 0> <0 0 1> 0.101 86.5
GaN (mp-804) <1 1 1> <0 0 1> 0.101 216.3
C (mp-48) <1 1 0> <1 1 0> 0.111 135.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.116 281.2
C (mp-48) <1 0 0> <1 0 0> 0.117 78.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.118 151.4
Ni (mp-23) <1 1 1> <0 0 1> 0.118 21.6
C (mp-48) <1 0 1> <1 0 1> 0.124 80.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
207 112 77 19 -0 0
112 207 77 -19 0 0
77 77 117 -0 0 0
19 -19 -0 7 0 0
-0 0 0 0 7 19
0 0 0 0 19 47
Compliance Tensor Sij (10-12Pa-1)
17076.4 -17071.9 -3 -86540.4 749.4 0
-17071.9 17076.4 -3 86540.4 -749.4 0
-3 -3 12.5 0 0 0
-86540.4 86540.4 0 438798.7 0 -1498.8
749.4 -749.4 0 0 438798.7 -173080.8
0 0 0 -1498.8 -173080.8 68296.6
Shear Modulus GV
30 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
30571.03
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Ag O
Final Energy/Atom
-4.9380 eV
Corrected Energy
-57.3416 eV
-57.3416 eV = -49.3799 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction) - 3.7480 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)