material

Au

ID:

mp-81

DOI:

10.17188/1307925


Tags: Gold

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
18.03 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.000 211.0
Cu (mp-30) <1 1 0> <1 1 0> 0.004 73.8
Cu (mp-30) <1 1 1> <1 1 1> 0.004 90.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.007 121.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.008 98.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.015 211.0
C (mp-48) <1 0 1> <1 1 0> 0.016 319.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.016 120.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.019 87.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.020 87.0
Ag (mp-124) <1 0 0> <1 0 0> 0.021 17.4
Ag (mp-124) <1 1 0> <1 1 0> 0.022 24.6
Ag (mp-124) <1 1 1> <1 1 1> 0.022 30.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.022 226.2
CdS (mp-672) <0 0 1> <1 0 0> 0.041 121.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.043 156.6
KCl (mp-23193) <1 1 1> <1 1 1> 0.045 211.0
SiC (mp-11714) <1 0 1> <1 0 0> 0.047 261.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.052 221.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.055 156.6
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.057 221.5
TePb (mp-19717) <1 0 0> <1 0 0> 0.061 87.0
Mg (mp-153) <1 0 1> <1 0 0> 0.062 208.8
TiO2 (mp-390) <1 0 0> <1 0 0> 0.063 261.0
Te2W (mp-22693) <1 1 0> <1 1 0> 0.068 221.5
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.071 196.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.073 156.6
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.074 278.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.075 221.5
PbSe (mp-2201) <1 1 0> <1 1 0> 0.075 221.5
CdS (mp-672) <1 0 0> <1 0 0> 0.076 87.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.076 139.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.082 221.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.082 156.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.083 87.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.088 120.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.089 261.0
Al (mp-134) <1 1 1> <1 0 0> 0.093 313.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.093 174.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.094 313.2
SiC (mp-7631) <0 0 1> <1 0 0> 0.095 174.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.097 226.2
PbS (mp-21276) <1 1 1> <1 0 0> 0.097 313.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.105 87.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.105 90.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.114 226.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.115 156.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.119 221.5
Ge (mp-32) <1 1 1> <1 0 0> 0.135 174.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.135 87.0
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) 0.74, 0.05 0.03
(322) 0.75, 0.05 0.57
(332) 0.75, 0.05 0.31
(221) 0.78, 0.05 0.00
(211) 0.82, 0.05 0.00
(110) * 0.83, 0.05 0.00
(331) 0.83, 0.05 0.00
(321) 0.85, 0.05 0.00
(100) 0.86, 0.05 0.09
(311) 0.87, 0.05 0.00
(310) 0.91, 0.06 0.00
(210) 0.91, 0.06 0.00
(320) 0.91, 0.06 0.00

* indicates reconstructed surface.

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

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 129 129 0 0 0
129 151 129 0 0 0
129 129 151 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
31.2 -14.4 -14.4 0 0 0
-14.4 31.2 -14.4 0 0 0
-14.4 -14.4 31.2 0 0 0
0 0 0 35.1 0 0
0 0 0 0 35.1 0
0 0 0 0 0 35.1
Shear Modulus GV
21 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
136 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
1.18
Poisson's Ratio
0.43

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
110
U Values
--
Pseudopotentials
VASP PAW: Au
Final Energy/Atom
-3.2742 eV
Corrected Energy
-3.2742 eV
-3.2742 eV = -3.2742 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53763
  • 53764
  • 180869
  • 611623
  • 611624
  • 611625
  • 44362
  • 163723
  • 611628
  • 180868
  • 52249
  • 52700
  • 64701

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)