material

AgNO3

ID:

mp-552185

DOI:

10.17188/1267562


Tags: Silver nitrate(V)

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
-0.770 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
4.14 g/cm3

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

Decomposes To
Stable
Band Gap
1.854 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 [161]
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%)

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]
Mg (mp-153) <0 0 1> <0 0 1> 0.001 166.4
BN (mp-984) <0 0 1> <0 0 1> 0.002 71.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.002 308.9
GaN (mp-804) <1 0 0> <1 0 1> 0.004 186.3
C (mp-48) <1 1 1> <1 0 0> 0.005 270.3
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.005 142.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.005 180.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.005 285.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.007 23.8
C (mp-48) <1 0 0> <1 0 0> 0.007 270.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.008 71.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 166.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 166.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 285.2
BN (mp-984) <1 1 1> <1 0 0> 0.014 270.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.015 190.1
C (mp-66) <1 1 1> <0 0 1> 0.016 285.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.018 95.1
GaN (mp-804) <1 0 1> <1 0 0> 0.019 270.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.023 118.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.026 23.8
C (mp-48) <1 1 0> <1 0 0> 0.027 270.3
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.027 308.9
NaCl (mp-22862) <1 1 1> <0 0 1> 0.028 166.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.028 90.1
Mg (mp-153) <1 0 0> <1 0 1> 0.029 186.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.031 190.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.034 142.6
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.034 270.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.035 308.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.035 95.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.036 47.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.037 285.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.037 166.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.042 308.9
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.043 356.5
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.043 356.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.044 308.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.048 213.9
Te2W (mp-22693) <0 1 0> <1 0 0> 0.049 270.3
Mg (mp-153) <1 1 0> <0 0 1> 0.050 142.6
BN (mp-984) <1 1 0> <1 0 0> 0.054 270.3
C (mp-48) <1 0 1> <0 0 1> 0.055 261.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.059 190.1
KCl (mp-23193) <1 1 0> <0 0 1> 0.060 285.2
C (mp-48) <0 0 1> <0 0 1> 0.061 166.4
CdS (mp-672) <1 0 1> <0 0 1> 0.061 356.5
BN (mp-984) <1 0 0> <1 0 0> 0.063 270.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.064 356.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.067 285.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 36 28 3 0 0
36 57 28 -3 -0 0
28 28 35 0 0 0
3 -3 0 8 0 -0
0 -0 0 0 8 3
0 0 0 -0 3 10
Compliance Tensor Sij (10-12Pa-1)
36.4 -16.3 -15.7 -16.1 0 0
-16.3 36.4 -15.7 16.1 0 0
-15.7 -15.7 52.7 0 0 0
-16.1 16.1 0 132.3 0 0
0 0 0 0 132.3 -32.2
0 0 0 0 -32.2 105.2
Shear Modulus GV
9 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.38

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.23600 -0.23697
-0.23697 0.23697 0.00000 0.23600 0.00000 0.00000
0.14726 0.14726 -0.59573 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.59573 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O N O Ag N O Ag O
Final Energy/Atom
-5.4669 eV
Corrected Energy
-58.8823 eV
-58.8823 eV = -54.6686 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 374

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)