material

Ag2CO3

ID:

mp-4691

DOI:

10.17188/1208340


Tags: Silver carbonate - LT

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
Unknown
Formation Energy / Atom
-1.105 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
5.59 g/cm3

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

Decomposes To
Stable
Band Gap
0.615 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.005 217.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.006 208.0
SiC (mp-11714) <1 1 0> <1 1 1> 0.006 323.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 328.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.007 262.7
Mg (mp-153) <1 0 1> <0 1 0> 0.007 150.8
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.011 164.2
Mg (mp-153) <1 1 0> <0 0 1> 0.011 229.9
Te2W (mp-22693) <1 0 1> <0 1 0> 0.012 100.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.012 217.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 262.7
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.013 111.3
CdS (mp-672) <0 0 1> <0 1 1> 0.014 184.4
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.018 284.9
TiO2 (mp-390) <1 1 0> <0 0 1> 0.019 262.7
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.020 268.2
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.024 251.4
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.024 295.0
AlN (mp-661) <1 1 0> <0 1 0> 0.024 134.1
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.026 258.1
Si (mp-149) <1 1 0> <0 1 1> 0.026 295.0
PbS (mp-21276) <1 0 0> <0 1 0> 0.027 217.9
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.027 251.4
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.029 284.9
LiAlO2 (mp-3427) <1 1 0> <1 0 1> 0.031 187.5
Ag (mp-124) <1 1 1> <0 0 1> 0.033 295.6
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.033 184.4
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.033 301.7
MgO (mp-1265) <1 0 0> <0 1 0> 0.035 217.9
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.035 251.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.036 150.8
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.036 150.8
TiO2 (mp-390) <1 1 1> <0 1 0> 0.037 268.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.037 217.9
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.040 318.4
Al (mp-134) <1 1 0> <0 1 0> 0.042 117.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.043 98.4
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.044 284.9
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.044 184.4
Cu (mp-30) <1 0 0> <0 1 0> 0.050 184.4
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.051 217.9
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.052 117.3
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.052 301.7
C (mp-48) <1 0 0> <0 1 0> 0.053 117.3
AlN (mp-661) <0 0 1> <1 0 -1> 0.053 111.3
Te2W (mp-22693) <0 1 0> <1 1 1> 0.054 323.5
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.054 117.3
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.055 217.9
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.056 234.6
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.057 258.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 76 40 0 -33 0
76 144 30 0 -23 0
40 30 35 0 -11 0
0 0 0 6 0 -7
-33 -23 -11 0 21 0
0 0 0 -7 0 21
Compliance Tensor Sij (10-12Pa-1)
36.1 -8.8 -21.8 0 35.9 0
-8.8 11.4 -0.4 0 -1.7 0
-21.8 -0.4 52.1 0 -6.6 0
0 0 0 256.1 0 84.8
35.9 -1.7 -6.6 0 100 0
0 0 0 84.8 0 76.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
7.68
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: C O Ag
Final Energy/Atom
-5.7035 eV
Corrected Energy
-72.6552 eV
-72.6552 eV = -68.4415 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 281040

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)