material

AlAu

ID:

mp-1399

DOI:

10.17188/1189862


Tags: Aluminum gold (1/1) - HT, HP Aluminum gold (1/1)

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
-0.392 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
10.54 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
Au (mp-81) <1 1 0> <0 0 1> 0.001 196.9
CdWO4 (mp-19387) <1 1 0> <0 1 1> 0.003 327.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.014 65.6
GaN (mp-804) <1 0 1> <0 0 1> 0.019 153.1
C (mp-48) <0 0 1> <0 0 1> 0.030 175.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.037 65.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.038 196.9
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.041 175.0
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.041 206.8
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.042 206.8
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.046 165.4
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.046 285.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.049 220.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.050 175.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.059 262.5
NdGaO3 (mp-3196) <1 0 0> <1 1 1> 0.063 260.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.063 262.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.067 153.1
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.069 348.8
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.070 317.1
BaF2 (mp-1029) <1 1 1> <0 1 0> 0.072 206.8
Fe2O3 (mp-24972) <1 1 1> <0 1 0> 0.083 124.1
CdS (mp-672) <1 0 0> <0 0 1> 0.101 87.5
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.105 109.4
BN (mp-984) <0 0 1> <1 0 1> 0.105 222.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.113 328.1
Si (mp-149) <1 0 0> <0 0 1> 0.116 328.1
PbSe (mp-2201) <1 1 0> <0 1 0> 0.126 165.4
Mg (mp-153) <0 0 1> <0 1 1> 0.126 233.9
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.126 52.1
CdS (mp-672) <1 1 0> <0 0 1> 0.131 196.9
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.141 260.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.141 328.1
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.144 140.4
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.148 153.1
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.151 206.8
GaSb (mp-1156) <1 1 0> <0 1 0> 0.152 165.4
AlN (mp-661) <0 0 1> <0 0 1> 0.165 240.6
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.169 140.4
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.170 280.7
Cu (mp-30) <1 1 1> <0 1 0> 0.171 206.8
LaAlO3 (mp-2920) <1 1 1> <0 1 0> 0.171 124.1
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.174 153.1
SiC (mp-8062) <1 0 0> <0 1 1> 0.178 233.9
CdSe (mp-2691) <1 1 0> <0 1 0> 0.179 165.4
GaSb (mp-1156) <1 0 0> <1 0 1> 0.181 348.8
BaF2 (mp-1029) <1 1 0> <0 1 0> 0.181 165.4
CdSe (mp-2691) <1 0 0> <1 0 1> 0.191 348.8
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.213 222.0
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.213 140.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
167 92 78 0 -6 0
92 102 98 0 8 0
78 98 185 0 10 0
0 0 0 72 0 1
-6 8 10 0 18 0
0 0 0 1 0 45
Compliance Tensor Sij (10-12Pa-1)
13.5 -14.4 1.4 0 9.7 0
-14.4 35.5 -12.1 0 -13.3 0
1.4 -12.1 11.2 0 -0.4 0
0 0 0 13.9 0 -0.4
9.7 -13.3 -0.4 0 64.1 0
0 0 0 -0.4 0 22.3
Shear Modulus GV
39 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
3.56
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Al Au
Final Energy/Atom
-3.9035 eV
Corrected Energy
-31.2281 eV
-31.2281 eV = -31.2281 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104649
  • 57494

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)