material

Ag

ID:

mp-10597

DOI:

10.17188/1187216


Tags: Silver Silver 2H

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
0.012 eV

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

Energy Above Hull / Atom
0.012 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
9.89 g/cm3

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

Decomposes To
Ag
Band Gap
0.000 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Cu (mp-30) <1 1 1> <0 0 1> 0.000 22.7
Au (mp-81) <1 1 1> <0 0 1> 0.002 30.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.005 52.9
CdS (mp-672) <1 0 0> <1 0 1> 0.011 144.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.014 90.6
Mg (mp-153) <1 0 1> <1 0 0> 0.017 56.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.018 98.2
GaSe (mp-1943) <1 0 0> <1 1 0> 0.019 269.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.019 96.3
Cu (mp-30) <1 1 0> <1 1 0> 0.020 73.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.021 196.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.022 68.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.023 52.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.029 220.9
Ag (mp-124) <1 1 1> <0 0 1> 0.030 30.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.035 188.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.037 283.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.038 171.8
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.040 208.7
C (mp-48) <0 0 1> <0 0 1> 0.042 68.0
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.044 211.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.046 212.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.048 22.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.051 220.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.056 144.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.058 98.2
GaN (mp-804) <1 0 1> <1 0 0> 0.060 56.7
InP (mp-20351) <1 1 0> <0 0 1> 0.065 151.0
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.070 128.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.073 220.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.076 220.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.077 68.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.078 220.9
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.081 144.5
YAlO3 (mp-3792) <0 0 1> <1 0 1> 0.082 112.4
GaN (mp-804) <1 1 1> <1 1 1> 0.087 154.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.090 234.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.093 226.7
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.094 112.4
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.099 211.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.100 220.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.104 98.2
CdS (mp-672) <1 0 1> <1 0 0> 0.107 99.2
TiO2 (mp-390) <1 1 0> <1 0 1> 0.108 208.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.108 112.4
SiC (mp-11714) <1 1 1> <1 1 0> 0.113 220.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.113 68.0
Al (mp-134) <1 1 1> <1 0 1> 0.113 112.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.113 98.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.114 155.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 74 60 0 0 0
74 126 60 0 0 0
60 60 147 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
12.9 -6.3 -2.7 0 0 0
-6.3 12.9 -2.7 0 0 0
-2.7 -2.7 9 0 0 0
0 0 0 41.6 0 0
0 0 0 0 41.6 0
0 0 0 0 0 38.4
Shear Modulus GV
29 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Ag
Final Energy/Atom
-2.8200 eV
Corrected Energy
-5.6400 eV
-5.6400 eV = -5.6400 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 56269

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)