material

AgNO3

ID:

mp-552185

DOI:

10.17188/1267562


Tags: High pressure experimental phase 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 ↑ ↓

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%)

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 -0.00449 0.01642
0.01642 -0.01642 0.00000 -0.00449 -0.00000 0.00000
-0.00449 -0.00449 0.36408 0.00000 -0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.36414 C/m2
Crystallographic Direction vmax
0.00001
0.00004
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.70 -0.00 -0.00
-0.00 3.70 -0.00
-0.00 -0.00 2.85
Dielectric Tensor εij (total)
9.02 -0.00 -0.00
-0.00 9.02 -0.00
-0.00 -0.00 14.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.12
Polycrystalline dielectric constant εpoly
(total)
1.12
Refractive Index n
1.06
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbBeH3 (mp-975031) 0.5383 0.003 3
BiBO3 (mp-31250) 0.4969 0.000 3
BaCO3 (mp-675324) 0.4743 0.067 3
KNO3 (mp-676851) 0.5215 0.011 3
MnCO3 (mp-1078473) 0.4643 0.033 3
Ag3SNO3 (mp-556747) 0.5094 0.328 4
H6CN3Cl (mp-707023) 0.6333 0.000 4
LiV(CO3)2 (mp-763059) 0.5662 0.133 4
LaSc3(BO3)4 (mp-556530) 0.4789 0.098 4
BaCa(CO3)2 (mp-644852) 0.5307 0.032 4
LiVCO3F2 (mp-767837) 0.7237 0.070 5
NaSbCO2F3 (mp-554239) 0.7208 0.031 5
NaSbCO2F3 (mp-554716) 0.7431 0.031 5
NaCdH3(CO2)3 (mp-557366) 0.7268 0.106 5
CdH4CN2Cl2O (mp-697033) 0.7300 0.000 6
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: O O O O N N O O O O Ag Ag N N O O O O Ag Ag O O O 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
Submitted by
User remarks:
  • High pressure experimental phase
  • Silver nitrate(V)

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)