material

AgNO2

ID:

mp-996960

DOI:

10.17188/1317081


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
-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
AgNO3 + Ag + N2
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KHCO3 (mp-634431) 0.7496 0.000 4
Hg(CO2)2 (mp-4249) 0.6175 0.249 3
NClO3 (mp-754712) 0.7253 0.000 3
H8AuC2S2BrN4 (mp-740707) 0.7474 0.008 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: 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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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)