material

AlAu4

ID:

mp-1490

DOI:

10.17188/1190960


Tags: Aluminium gold (1/4) - HT Aluminum gold (1/4) - HT, HP Aluminium gold (1/4)

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
-0.211 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
15.42 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
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]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 86.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 86.2
Ge (mp-32) <1 1 0> <1 1 0> 0.001 140.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.002 248.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 248.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 248.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.009 140.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.009 281.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.010 248.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.011 199.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.019 70.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.019 86.2
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.020 258.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.024 258.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.027 281.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.028 140.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.028 258.6
BN (mp-984) <0 0 1> <1 0 0> 0.029 348.4
NaCl (mp-22862) <1 1 1> <1 1 0> 0.032 281.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.036 248.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.039 211.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.044 348.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.051 199.1
Mg (mp-153) <0 0 1> <1 0 0> 0.056 348.4
C (mp-48) <0 0 1> <1 1 0> 0.057 211.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.061 281.5
AlN (mp-661) <1 0 0> <1 0 0> 0.061 248.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.075 248.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.080 248.8
AlN (mp-661) <0 0 1> <1 0 0> 0.081 298.6
Ni (mp-23) <1 0 0> <1 0 0> 0.084 49.8
Ni (mp-23) <1 1 0> <1 1 0> 0.087 70.4
Ni (mp-23) <1 1 1> <1 1 1> 0.088 86.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.118 86.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.119 348.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.120 348.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.133 348.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.134 348.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.163 149.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.176 211.1
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.183 348.4
CdS (mp-672) <1 0 0> <1 0 0> 0.196 348.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.199 281.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.200 248.8
C (mp-66) <1 1 0> <1 0 0> 0.202 248.8
Al (mp-134) <1 1 0> <1 1 0> 0.204 70.4
Al (mp-134) <1 1 1> <1 1 1> 0.206 86.2
C (mp-66) <1 1 1> <1 0 0> 0.208 348.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.223 248.8
Ag (mp-124) <1 1 1> <1 0 0> 0.231 149.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 122 122 0 0 0
122 136 122 0 0 0
122 122 136 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
46.8 -22.1 -22.1 0 0 0
-22.1 46.8 -22.1 0 0 0
-22.1 -22.1 46.8 0 0 0
0 0 0 38.1 0 0
0 0 0 0 38.1 0
0 0 0 0 0 38.1
Shear Modulus GV
19 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
2.27
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Al Au
Final Energy/Atom
-3.5799 eV
Corrected Energy
-71.5983 eV
-71.5983 eV = -71.5983 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104616
  • 57498
  • 606018
  • 655053
  • 606030

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)