material

Ag

ID:

mp-124

DOI:

10.17188/1188778


Tags: Silver - nanostructure Silver 3C Silver Silver - 3C

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
0.000 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
9.95 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 86.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 119.9
GaP (mp-2490) <1 1 1> <1 1 1> 0.000 209.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.007 86.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.010 155.8
PbSe (mp-2201) <1 1 0> <1 1 0> 0.011 220.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.011 209.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.013 155.8
SiC (mp-11714) <1 0 1> <1 0 0> 0.013 259.7
Au (mp-81) <1 0 0> <1 0 0> 0.014 17.3
Au (mp-81) <1 1 0> <1 1 0> 0.015 24.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.015 138.5
Au (mp-81) <1 1 1> <1 1 1> 0.015 30.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.016 121.2
GaTe (mp-542812) <1 0 1> <1 1 0> 0.021 97.9
TiO2 (mp-390) <1 0 0> <1 0 0> 0.022 259.7
SiC (mp-11714) <1 0 0> <1 1 0> 0.024 220.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 155.8
C (mp-48) <1 0 1> <1 1 0> 0.025 318.2
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.026 225.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.027 220.3
Cu (mp-30) <1 1 0> <1 1 0> 0.030 73.4
Cu (mp-30) <1 1 1> <1 1 1> 0.031 89.9
CdS (mp-672) <1 0 0> <1 0 0> 0.032 86.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.036 277.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.041 155.8
GaN (mp-804) <1 1 1> <1 0 0> 0.043 277.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.045 220.3
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.047 86.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.057 225.0
Mg (mp-153) <1 0 1> <1 0 0> 0.057 207.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.063 155.8
CdS (mp-672) <0 0 1> <1 0 0> 0.077 121.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.078 138.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.079 259.7
Ge (mp-32) <1 1 1> <1 0 0> 0.079 173.1
PbS (mp-21276) <1 1 1> <1 0 0> 0.080 311.6
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.081 155.8
AlN (mp-661) <0 0 1> <1 1 0> 0.081 171.4
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.091 311.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.091 209.9
Si (mp-149) <1 1 1> <1 1 1> 0.093 209.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.094 155.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.096 73.4
GaAs (mp-2534) <1 1 1> <1 0 0> 0.099 173.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.099 220.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.099 209.9
SiC (mp-11714) <0 0 1> <1 0 0> 0.099 173.1
BN (mp-984) <1 1 0> <1 1 1> 0.101 269.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.103 220.3
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(111) 0.77, 0.05 0.04
(322) 0.77, 0.05 0.65
(332) 0.79, 0.05 0.10
(100) 0.81, 0.05 0.20
(221) 0.82, 0.05 0.00
(331) 0.85, 0.05 0.00
(321) 0.86, 0.05 0.00
(311) 0.86, 0.05 0.00
(110) * 0.87, 0.05 0.02
(211) 0.87, 0.05 0.00
(320) 0.89, 0.06 0.00
(310) 0.89, 0.06 0.00
(210) 0.90, 0.06 0.00

* indicates reconstructed surface.

Average (area-fraction-weighted) surface energy:
     γ = 0.79, 0.05

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
100 82 82 0 0 0
82 100 82 0 0 0
82 82 100 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
37.3 -16.8 -16.8 0 0 0
-16.8 37.3 -16.8 0 0 0
-16.8 -16.8 37.3 0 0 0
0 0 0 24.3 0 0
0 0 0 0 24.3 0
0 0 0 0 0 24.3
Shear Modulus GV
28 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
3.20
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Ag
Final Energy/Atom
-2.8317 eV
Corrected Energy
-2.8317 eV
-2.8317 eV = -2.8317 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53760
  • 52257
  • 64706
  • 44387
  • 64996
  • 64997
  • 52545
  • 64994
  • 180878
  • 180879
  • 181730
  • 53762
  • 64995
  • 53761
  • 604629
  • 604630
  • 604631
  • 604632
  • 604635
  • 77917
  • 53759

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)