material

AgCO3

ID:

mp-753176

DOI:

10.17188/1268512


Material Details

Final Magnetic Moment
0.001 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
< 0.001 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
CO2 + AgO
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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)
71 104 46 -21 0 0
104 71 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 -17
Compliance Tensor Sij (10-12Pa-1)
3.2 5.9 -6.4 -21.3 0 0
5.9 3.2 -6.4 21.3 0 0
-6.4 -6.4 24.6 0 0 0
-21.3 21.3 0 33.3 0 0
0 0 0 0 33.3 -42.6
0 0 0 0 -42.6 -5.3
Shear Modulus GV
-2 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
62 GPa
Elastic Anisotropy
-5.05
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiNO3 (mp-8180) 0.0914 0.000 3
CaCO3 (mp-3953) 0.1149 0.000 3
CdCO3 (mp-4385) 0.0755 0.000 3
MnCO3 (mp-18814) 0.1152 0.000 3
NaNO3 (mp-4531) 0.1167 0.000 3
LiMn(CO3)2 (mp-769558) 0.2289 0.013 4
LiV(CO3)2 (mp-762019) 0.2721 0.000 4
LiCo(CO3)2 (mp-769645) 0.2848 0.027 4
LiFe(CO3)2 (mp-768029) 0.2821 0.000 4
MgSn(BO3)2 (mp-11715) 0.2893 0.000 4
SiH12C2(NF)6 (mp-697253) 0.7171 0.000 5
NaCdH3(CO2)3 (mp-557366) 0.7274 0.106 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
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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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)