material

Au2O3

ID:

mp-27253

DOI:

10.17188/1201451


Tags: Gold(III) 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
-0.466 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
10.41 g/cm3

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

Decomposes To
Stable
Band Gap
0.820 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
Fdd2 [43]
Hall
F 2 2d
Point Group
mm2
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.001 302.7
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.007 302.7
LiF (mp-1138) <1 1 0> <0 1 0> 0.014 211.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.015 302.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.018 173.0
SiC (mp-11714) <1 1 0> <0 0 1> 0.018 216.2
C (mp-66) <1 1 0> <0 0 1> 0.019 216.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 173.0
BN (mp-984) <0 0 1> <0 1 0> 0.022 264.5
AlN (mp-661) <0 0 1> <0 0 1> 0.024 302.7
Ge (mp-32) <1 1 1> <0 0 1> 0.026 173.0
Cu (mp-30) <1 0 0> <0 0 1> 0.034 302.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.034 129.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.039 317.5
CdS (mp-672) <1 0 0> <0 1 0> 0.040 317.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.043 211.6
C (mp-48) <1 0 0> <0 1 0> 0.043 211.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.044 273.3
PbS (mp-21276) <1 1 0> <0 1 1> 0.046 205.0
Cu (mp-30) <1 1 0> <0 1 1> 0.047 205.0
ZnO (mp-2133) <1 0 1> <0 1 0> 0.049 158.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.049 129.7
BN (mp-984) <1 0 1> <0 0 1> 0.049 346.0
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.050 68.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.051 302.7
TiO2 (mp-390) <1 1 1> <0 0 1> 0.053 216.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.054 173.0
ZnO (mp-2133) <1 0 0> <1 0 0> 0.057 139.1
Al (mp-134) <1 0 0> <0 0 1> 0.061 129.7
MgO (mp-1265) <1 1 0> <0 1 1> 0.062 205.0
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.065 211.6
C (mp-66) <1 0 0> <0 0 1> 0.067 302.7
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.067 264.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.077 302.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.079 173.0
SiC (mp-11714) <1 1 1> <0 0 1> 0.088 216.2
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.096 145.7
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.097 205.0
NaCl (mp-22862) <1 1 0> <0 1 1> 0.107 136.7
AlN (mp-661) <1 0 0> <0 0 1> 0.111 173.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.124 264.5
ZnO (mp-2133) <1 1 0> <0 1 1> 0.126 273.3
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.128 211.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.129 158.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.131 259.5
InP (mp-20351) <1 1 0> <0 1 1> 0.135 205.0
Mg (mp-153) <1 0 0> <0 1 0> 0.137 264.5
KP(HO2)2 (mp-23959) <1 0 1> <1 0 0> 0.140 139.1
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.142 68.3
AlN (mp-661) <1 1 0> <0 0 1> 0.147 216.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
176 64 66 0 0 0
64 195 61 0 0 0
66 61 72 0 0 0
0 0 0 41 0 0
0 0 0 0 32 0
0 0 0 0 0 54
Compliance Tensor Sij (10-12Pa-1)
8.7 -0.5 -7.6 0 0 0
-0.5 7 -5.5 0 0 0
-7.6 -5.5 25.5 0 0 0
0 0 0 24.2 0 0
0 0 0 0 31 0
0 0 0 0 0 18.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.30

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.04343 0.00000
0.00000 0.00000 0.00000 0.26242 0.00000 0.00000
0.26023 0.45717 0.12969 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.30590 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.83333

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: O Au
Final Energy/Atom
-4.3159 eV
Corrected Energy
-47.3731 eV
-47.3731 eV = -43.1594 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 8014

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)