material

CoAgO2

ID:

mp-765869

DOI:

10.17188/1296368


Material Details

Final Magnetic Moment
3.986 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
-0.944 eV

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

Energy Above Hull / Atom
0.102 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
6.64 g/cm3

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

Decomposes To
CoAgO2
Band Gap
0.262 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
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]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 198.7
InP (mp-20351) <1 1 1> <0 0 1> 0.003 246.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 151.0
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.009 196.9
Al (mp-134) <1 1 1> <0 0 1> 0.011 198.7
GaN (mp-804) <1 0 0> <0 0 1> 0.011 151.0
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.015 222.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.017 143.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 127.2
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.019 222.6
BN (mp-984) <0 0 1> <0 0 1> 0.021 71.5
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.022 190.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.030 222.6
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.032 230.5
Mg (mp-153) <1 0 0> <0 0 1> 0.033 151.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.034 127.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.036 55.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.037 198.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.039 198.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.042 23.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.043 198.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.047 71.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.047 254.3
GaTe (mp-542812) <0 1 0> <0 0 1> 0.058 190.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.063 325.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.064 198.7
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.065 229.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.065 151.0
C (mp-48) <1 1 1> <0 0 1> 0.066 166.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.067 47.7
AlN (mp-661) <1 1 0> <0 0 1> 0.068 325.9
Ni (mp-23) <1 1 1> <0 0 1> 0.071 151.0
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.074 325.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.081 230.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.083 31.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.084 166.9
Mg (mp-153) <1 1 0> <0 0 1> 0.085 143.1
MgO (mp-1265) <1 1 0> <0 0 1> 0.088 127.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.091 222.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.096 198.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.097 310.0
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.104 246.4
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.106 325.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.108 23.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.112 190.8
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.113 127.2
CdS (mp-672) <1 0 0> <0 0 1> 0.113 198.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.114 286.1
AlN (mp-661) <0 0 1> <0 0 1> 0.119 103.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
163 92 83 11 0 0
92 163 83 -11 -0 0
83 83 367 0 0 0
11 -11 0 10 0 -0
0 -0 0 0 10 11
0 0 0 -0 11 35
Compliance Tensor Sij (10-12Pa-1)
12.7 -8.1 -1 -22.3 0 0
-8.1 12.7 -1 22.3 0 0
-1 -1 3.2 0 0 0
-22.3 22.3 0 147.4 0 0
0 0 0 0 147.4 -44.6
0 0 0 0 -44.6 41.8
Shear Modulus GV
40 GPa
Bulk Modulus KV
134 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
128 GPa
Elastic Anisotropy
10.64
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
32
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Ag O
Final Energy/Atom
-5.0771 eV
Corrected Energy
-23.5870 eV
-23.5870 eV = -20.3084 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction) - 1.4046 eV (MP Anion 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)