material

Ag

ID:

mp-8566

DOI:

10.17188/1309155


Tags: Silver Silver 4H

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
0.005 eV

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

Energy Above Hull / Atom
0.005 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
9.91 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%)

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> 0.001 22.6
Au (mp-81) <1 1 1> <0 0 1> 0.001 30.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.002 52.8
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.002 203.7
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.010 196.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.014 90.5
GaP (mp-2490) <1 1 1> <0 0 1> 0.016 52.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.021 271.5
Ag (mp-124) <1 1 1> <0 0 1> 0.022 30.2
Ag (mp-124) <1 0 0> <0 0 1> 0.025 120.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.025 98.1
Te2W (mp-22693) <1 0 0> <1 0 1> 0.027 292.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.027 188.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.030 67.9
GaAs (mp-2534) <1 1 0> <1 0 1> 0.031 234.2
Ge (mp-32) <1 1 0> <1 0 1> 0.033 234.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.041 234.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.043 311.2
C (mp-48) <0 0 1> <0 0 1> 0.052 67.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.054 211.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.059 22.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.060 211.2
C (mp-66) <1 1 0> <0 0 1> 0.061 90.5
Si (mp-149) <1 1 0> <0 0 1> 0.061 211.2
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.061 331.9
InP (mp-20351) <1 1 0> <0 0 1> 0.062 150.9
Au (mp-81) <1 0 0> <0 0 1> 0.064 120.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.065 67.9
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.066 324.3
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.067 271.5
Te2W (mp-22693) <0 1 0> <0 0 1> 0.069 271.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.070 98.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.072 311.2
InAs (mp-20305) <1 1 0> <0 0 1> 0.072 271.5
CdSe (mp-2691) <1 1 0> <0 0 1> 0.076 271.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.077 150.9
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.077 204.9
Al (mp-134) <1 1 0> <0 0 1> 0.078 301.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.079 311.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.086 211.2
GaSb (mp-1156) <1 1 0> <0 0 1> 0.091 271.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.098 67.9
LaF3 (mp-905) <1 1 1> <1 0 1> 0.100 204.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.105 233.8
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.110 211.2
C (mp-48) <1 0 1> <1 1 1> 0.112 99.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.115 324.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.116 271.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.120 98.1
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.125 218.7
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hklm)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(0001) 0.74, 0.05 0.18
(1010) 0.75, 0.05 0.19
(1011) 0.77, 0.05 0.13
(1012) 0.77, 0.05 0.48
(2021) 0.78, 0.05 0.00
(2130) 0.85, 0.05 0.00
(2131) 0.86, 0.05 0.00
(1120) 0.86, 0.05 0.01
(2132) 0.86, 0.05 0.00
(1121) 0.88, 0.05 0.00
(2241) 0.88, 0.05 0.00
(2112) 0.89, 0.06 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.76, 0.05

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
126 75 59 0 0 0
75 126 59 0 0 0
59 59 138 0 0 0
0 0 0 21 0 0
0 0 0 0 21 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
13.1 -6.5 -2.8 0 0 0
-6.5 13.1 -2.8 0 0 0
-2.8 -2.8 9.7 0 0 0
0 0 0 48.2 0 0
0 0 0 0 48.2 0
0 0 0 0 0 39.2
Shear Modulus GV
27 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
86 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
57
U Values
--
Pseudopotentials
VASP PAW: Ag
Final Energy/Atom
-2.8263 eV
Corrected Energy
-11.3053 eV
-11.3053 eV = -11.3053 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 64707

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)