material

Al2Au

ID:

mp-2647

DOI:

10.17188/1201176


Tags: Gold aluminide (1/2) Aluminium gold (2/1)

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
-0.417 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
7.47 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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 294.2
Al (mp-134) <1 0 0> <1 0 0> 0.003 147.1
Al (mp-134) <1 1 0> <1 1 0> 0.003 208.1
C (mp-66) <1 0 0> <1 0 0> 0.009 331.0
Ni (mp-23) <1 1 0> <1 1 0> 0.010 52.0
Ni (mp-23) <1 1 1> <1 1 1> 0.010 63.7
Au (mp-81) <1 0 0> <1 0 0> 0.018 294.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.019 156.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.024 147.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.025 208.1
C (mp-48) <0 0 1> <1 1 1> 0.033 63.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.037 254.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.048 294.2
Ni (mp-23) <1 0 0> <1 1 0> 0.051 260.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.051 254.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.054 294.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.059 254.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.066 73.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.067 156.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.068 294.2
AlN (mp-661) <0 0 1> <1 0 0> 0.069 294.2
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.069 191.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.069 104.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.084 294.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.086 331.0
GaN (mp-804) <1 0 0> <1 0 0> 0.091 183.9
Mg (mp-153) <1 0 0> <1 0 0> 0.092 183.9
ZnO (mp-2133) <1 0 1> <1 0 0> 0.102 220.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.114 183.9
LaF3 (mp-905) <1 0 0> <1 1 1> 0.135 318.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.142 36.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.150 52.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.152 73.6
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.155 208.1
Ge (mp-32) <1 0 0> <1 0 0> 0.163 294.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.165 147.1
C (mp-66) <1 1 0> <1 1 0> 0.168 312.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.171 257.5
Si (mp-149) <1 0 0> <1 0 0> 0.175 147.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.191 110.3
ZnO (mp-2133) <1 0 0> <1 1 1> 0.203 318.5
C (mp-48) <1 0 1> <1 0 0> 0.205 220.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.219 331.0
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.225 208.1
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.227 110.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.229 220.7
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.233 318.5
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.233 208.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.237 191.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.242 257.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 91 91 0 0 0
91 132 91 0 0 0
91 91 132 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
17.4 -7.1 -7.1 0 0 0
-7.1 17.4 -7.1 0 0 0
-7.1 -7.1 17.4 0 0 0
0 0 0 21.7 0 0
0 0 0 0 21.7 0
0 0 0 0 0 21.7
Shear Modulus GV
36 GPa
Bulk Modulus KV
105 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
105 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
105 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Au
Final Energy/Atom
-4.0066 eV
Corrected Energy
-12.0199 eV
-12.0199 eV = -12.0199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 606022
  • 151405
  • 606029
  • 606031
  • 606033
  • 606036
  • 57501

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)