material

AgNO2

ID:

mp-996960

DOI:

10.17188/1317081


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
-0.605 eV

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

Energy Above Hull / Atom
0.037 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
3.95 g/cm3

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

Decomposes To
N2 + AgNO3 + Ag
Band Gap
1.421 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
C2 [5]
Hall
C 2y
Point Group
2
Crystal System
monoclinic

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]
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 191.5
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.002 191.7
GaN (mp-804) <0 0 1> <0 1 1> 0.005 322.1
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.007 153.4
WS2 (mp-224) <1 0 1> <1 0 0> 0.008 229.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.009 114.9
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.009 306.4
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.010 191.7
Mg (mp-153) <1 0 0> <1 0 0> 0.010 268.1
C (mp-66) <1 1 1> <1 0 0> 0.011 268.1
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.012 84.1
GaSe (mp-1943) <1 0 0> <1 0 0> 0.012 268.1
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.013 306.4
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.014 268.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.016 319.5
BN (mp-984) <1 1 1> <0 0 1> 0.016 235.0
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.018 153.2
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.018 204.6
TiO2 (mp-390) <1 1 1> <0 1 1> 0.018 322.1
Ag (mp-124) <1 1 0> <1 1 -1> 0.019 193.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.019 306.4
C (mp-66) <1 1 0> <0 0 1> 0.022 195.8
GaSe (mp-1943) <0 0 1> <1 0 1> 0.022 200.2
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.023 204.6
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.024 193.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.025 267.0
CdS (mp-672) <1 0 0> <0 1 1> 0.026 322.1
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.026 274.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.028 319.5
TiO2 (mp-2657) <1 1 1> <1 0 -1> 0.030 314.6
Au (mp-81) <1 1 0> <1 1 -1> 0.031 193.5
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.032 322.1
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.032 319.5
AlN (mp-661) <1 0 1> <1 0 -1> 0.033 157.3
Al (mp-134) <1 1 0> <1 1 0> 0.033 319.5
KCl (mp-23193) <1 0 0> <0 1 1> 0.035 322.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.036 306.4
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.037 66.7
ZnO (mp-2133) <1 1 1> <1 0 -1> 0.037 354.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.037 191.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.037 306.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.039 255.7
InSb (mp-20012) <1 1 0> <0 1 0> 0.040 255.7
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.042 153.4
BN (mp-984) <0 0 1> <0 0 1> 0.042 195.8
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.043 191.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.044 255.7
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.044 153.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.045 153.2
CdWO4 (mp-19387) <1 1 1> <0 1 1> 0.045 257.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 14 8 0 -1 0
14 144 20 0 -2 0
8 20 17 0 -1 0
0 0 0 6 0 -1
-1 -2 -1 0 5 0
0 0 0 -1 0 4
Compliance Tensor Sij (10-12Pa-1)
102.3 -4 -41.4 0 11 0
-4 8.5 -8.1 0 1.6 0
-41.4 -8.1 87.9 0 4.8 0
0 0 0 180.6 0 56.9
11 1.6 4.8 0 219.9 0
0 0 0 56.9 0 291.4
Shear Modulus GV
12 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
8.63
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
66
U Values
--
Pseudopotentials
VASP PAW: Ag N O
Final Energy/Atom
-5.4177 eV
Corrected Energy
-46.1504 eV
-46.1504 eV = -43.3413 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)