material

Au

ID:

mp-1008634

DOI:

10.17188/1325090

Warnings: [?]
  1. Volume change > 20.0%

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
Non-magnetic
Formation Energy / Atom
0.003 eV

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

Energy Above Hull / Atom
0.003 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
17.94 g/cm3

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

Decomposes To
Au
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]
NaCl (mp-22862) <1 0 0> <1 1 1> 0.000 129.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.003 67.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.004 186.9
Ag (mp-124) <1 1 1> <0 0 1> 0.007 29.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.012 52.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.016 67.3
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.018 145.5
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.027 177.8
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.028 210.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.034 67.3
Ag (mp-124) <1 0 0> <1 0 0> 0.035 86.0
Ge (mp-32) <1 1 1> <0 0 1> 0.044 231.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.045 52.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.045 99.3
Au (mp-81) <1 1 1> <0 0 1> 0.055 29.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.055 223.4
YVO4 (mp-19133) <1 1 1> <1 1 0> 0.059 248.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.060 215.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.064 215.0
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.071 291.5
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.071 173.8
BN (mp-984) <1 1 0> <0 0 1> 0.073 67.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.074 276.6
Mg (mp-153) <1 1 1> <1 0 1> 0.084 210.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.087 157.7
Cu (mp-30) <1 1 0> <1 1 0> 0.088 74.5
Si (mp-149) <1 1 1> <0 0 1> 0.088 52.3
Cu (mp-30) <1 1 1> <0 0 1> 0.090 22.4
Te2W (mp-22693) <1 1 0> <1 1 0> 0.092 223.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.097 52.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.097 149.0
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.098 89.7
InP (mp-20351) <1 1 0> <0 0 1> 0.102 149.5
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.103 103.7
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.105 97.0
C (mp-48) <1 1 1> <1 0 0> 0.107 100.3
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.109 129.6
Au (mp-81) <1 0 0> <1 0 0> 0.110 86.0
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.114 157.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.115 231.7
SiC (mp-11714) <1 0 0> <1 1 1> 0.117 155.6
InAs (mp-20305) <1 1 0> <1 0 0> 0.118 215.0
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.128 215.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.131 97.2
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.134 129.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.137 272.3
CdS (mp-672) <1 0 0> <1 0 1> 0.142 145.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.144 226.3
CsI (mp-614603) <1 1 0> <1 0 1> 0.145 258.7
Cu (mp-30) <1 0 0> <0 0 1> 0.148 142.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 131 107 0 0 0
131 178 107 0 0 0
107 107 174 0 0 0
0 0 0 19 0 0
0 0 0 0 19 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
13.4 -7.7 -3.4 0 0 0
-7.7 13.4 -3.4 0 0 0
-3.4 -3.4 9.9 0 0 0
0 0 0 51.8 0 0
0 0 0 0 51.8 0
0 0 0 0 0 42.2
Shear Modulus GV
25 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
100
U Values
--
Pseudopotentials
VASP PAW: Au
Final Energy/Atom
-3.2711 eV
Corrected Energy
-6.5422 eV
-6.5422 eV = -6.5422 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
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  • MP user submission

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)