material

AlAuO2

ID:

mp-16613

DOI:

10.17188/1192073


Tags: Gold aluminium oxide

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
-2.236 eV

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

Energy Above Hull / Atom
0.012 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
9.21 g/cm3

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

Decomposes To
Au + Au2O3 + Al2O3
Band Gap
0.589 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]
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 67.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 67.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.007 164.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.008 67.1
Ge (mp-32) <1 1 1> <0 0 1> 0.013 231.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.016 188.7
Ag (mp-124) <1 1 1> <0 0 1> 0.021 29.8
SiC (mp-8062) <1 1 0> <1 0 0> 0.023 108.9
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.023 193.8
CdSe (mp-2691) <1 1 0> <1 0 0> 0.024 108.9
Mg (mp-153) <1 0 0> <1 1 0> 0.025 251.6
Mg (mp-153) <1 0 1> <1 1 0> 0.028 188.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.029 52.2
InP (mp-20351) <1 1 1> <1 0 1> 0.030 185.3
BN (mp-984) <1 1 1> <0 0 1> 0.032 238.5
Si (mp-149) <1 1 1> <0 0 1> 0.037 52.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.037 108.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.041 290.7
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.042 52.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.044 108.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.046 320.5
GaN (mp-804) <1 0 0> <1 1 0> 0.047 251.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.052 231.1
InAs (mp-20305) <1 1 0> <1 0 0> 0.055 108.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.056 188.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.064 108.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.065 313.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 1> 0.067 185.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.069 275.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.069 52.2
WS2 (mp-224) <1 0 1> <1 0 1> 0.070 185.3
C (mp-66) <1 1 1> <0 0 1> 0.075 22.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.079 231.1
Au (mp-81) <1 1 1> <0 0 1> 0.080 29.8
ZnO (mp-2133) <1 1 1> <1 0 0> 0.087 254.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.090 231.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.091 22.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.097 141.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.098 231.1
AlN (mp-661) <1 1 1> <0 0 1> 0.100 253.4
WS2 (mp-224) <1 0 0> <1 0 0> 0.103 181.6
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.108 67.1
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.112 222.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.114 185.3
Cu (mp-30) <1 1 1> <0 0 1> 0.117 22.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.127 67.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.132 96.9
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.134 72.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.136 201.3
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.138 222.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
294 93 89 0 0 0
93 294 89 0 0 0
89 89 444 0 0 0
0 0 0 35 0 0
0 0 0 0 35 0
0 0 0 0 0 100
Compliance Tensor Sij (10-12Pa-1)
3.9 -1.1 -0.6 0 0 0
-1.1 3.9 -0.6 0 0 0
-0.6 -0.6 2.5 0 0 0
0 0 0 28.5 0 0
0 0 0 0 28.5 0
0 0 0 0 0 10
Shear Modulus GV
85 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
60 GPa
Bulk Modulus KR
170 GPa
Shear Modulus GVRH
72 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
2.13
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Al Au
Final Energy/Atom
-6.1083 eV
Corrected Energy
-51.6757 eV
-51.6757 eV = -48.8666 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95663

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)