material

AgCO3

ID:

mp-753176

DOI:

10.17188/1268512


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
-1.252 eV

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

Energy Above Hull / Atom
0.003 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
4.66 g/cm3

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

Decomposes To
AgO + CO2
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
R3c [167]
Hall
-R 3 2"c
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]
Al2O3 (mp-1143) <1 0 0> <0 0 1> -0.313 315.3
KCl (mp-23193) <1 0 0> <0 0 1> -0.137 202.7
SiO2 (mp-6930) <1 1 1> <0 0 1> -0.127 157.6
MgF2 (mp-1249) <1 0 0> <0 0 1> -0.113 292.8
InAs (mp-20305) <1 0 0> <0 0 1> -0.077 112.6
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.068 292.8
ZnTe (mp-2176) <1 0 0> <0 0 1> -0.065 112.6
ZnTe (mp-2176) <1 1 0> <0 0 1> -0.048 270.3
CeO2 (mp-20194) <1 1 0> <0 0 1> -0.048 337.8
InAs (mp-20305) <1 1 0> <0 0 1> -0.048 270.3
Si (mp-149) <1 1 0> <0 0 1> -0.048 337.8
BN (mp-984) <1 1 0> <0 0 1> -0.038 67.6
SiC (mp-8062) <1 0 0> <0 0 1> -0.028 112.6
Mg (mp-153) <1 1 0> <0 0 1> -0.023 315.3
CdSe (mp-2691) <1 1 0> <0 0 1> -0.020 270.3
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.014 247.7
YAlO3 (mp-3792) <0 1 0> <0 0 1> -0.013 270.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> -0.011 292.8
Te2W (mp-22693) <0 1 0> <0 0 1> -0.010 270.3
C (mp-66) <1 1 0> <0 0 1> -0.010 90.1
GaSb (mp-1156) <1 1 0> <0 0 1> -0.006 270.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.002 292.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 157.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 157.6
Ag (mp-124) <1 1 1> <0 0 1> 0.001 90.1
BN (mp-984) <0 0 1> <0 0 1> 0.001 202.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.003 157.6
Cu (mp-30) <1 0 0> <0 0 1> 0.003 247.7
GaN (mp-804) <1 1 1> <0 0 1> 0.004 337.8
Au (mp-81) <1 1 1> <0 0 1> 0.004 90.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.008 337.8
Cu (mp-30) <1 1 1> <0 0 1> 0.011 22.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 67.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.013 162.5
PbSe (mp-2201) <1 1 0> <0 0 1> 0.015 270.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 67.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 67.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.015 202.7
Mg (mp-153) <0 0 1> <0 0 1> 0.016 270.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.023 67.6
Ag (mp-124) <1 0 0> <0 0 1> 0.024 360.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.024 337.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.034 270.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.036 67.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.037 292.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.038 162.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.042 270.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.042 270.3
BN (mp-984) <1 0 1> <1 0 0> 0.044 81.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 103 46 -21 -0 0
103 72 46 21 0 0
46 46 65 0 -0 0
-21 21 0 3 0 0
-0 0 -0 0 3 -21
0 0 0 0 -21 -16
Compliance Tensor Sij (10-12Pa-1)
3.2 5.9 -6.4 -21.7 0 0
5.9 3.2 -6.4 21.7 0 0
-6.4 -6.4 24.6 0 0 0
-21.7 21.7 0 32.1 0 0
0 0 0 0 32.1 -43.4
0 0 0 0 -43.4 -5.5
Shear Modulus GV
-1 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
-4.99
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Ag C O
Final Energy/Atom
-6.2029 eV
Corrected Energy
-66.2428 eV
-66.2428 eV = -62.0290 eV (uncorrected energy) - 4.2137 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)