material

ScAuO2

ID:

mp-11023

DOI:

10.17188/1187530


Tags: Gold scandium 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
-2.575 eV

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

Energy Above Hull / Atom
0.013 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
7.99 g/cm3

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

Decomposes To
Au + Au2O3 + Sc2O3
Band Gap
1.763 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]
Au (mp-81) <1 1 1> <0 0 1> 0.003 120.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.005 175.8
C (mp-48) <0 0 1> <0 0 1> 0.005 37.0
Ag (mp-124) <1 1 1> <0 0 1> 0.005 120.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.016 231.3
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.023 212.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.033 157.3
AlN (mp-661) <0 0 1> <0 0 1> 0.033 111.0
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.036 259.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.051 92.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.055 175.8
C (mp-48) <1 1 1> <1 0 0> 0.062 201.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.067 64.8
ZrO2 (mp-2858) <1 1 1> <1 0 1> 0.076 206.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.079 231.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.079 286.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.085 286.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.090 9.3
C (mp-48) <1 1 0> <1 0 0> 0.090 201.1
Ni (mp-23) <1 1 1> <0 0 1> 0.094 64.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.097 231.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.099 194.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.105 194.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.110 27.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.110 185.1
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.112 259.1
Ni (mp-23) <1 1 0> <0 0 1> 0.124 138.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.124 259.1
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.125 69.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.128 120.7
LaF3 (mp-905) <1 0 0> <0 0 1> 0.132 323.9
Ni (mp-23) <1 0 0> <0 0 1> 0.133 194.3
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.141 165.1
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.148 231.3
C (mp-66) <1 1 0> <0 0 1> 0.152 249.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.153 185.1
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.153 360.9
InSb (mp-20012) <1 1 0> <0 0 1> 0.165 185.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.172 286.8
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.172 259.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.182 69.7
Al (mp-134) <1 1 1> <0 0 1> 0.184 27.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.188 231.3
TePb (mp-19717) <1 1 0> <0 0 1> 0.188 185.1
Ge (mp-32) <1 1 1> <0 0 1> 0.197 175.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.200 139.3
GaN (mp-804) <1 1 0> <0 0 1> 0.203 148.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.203 160.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.205 139.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.208 222.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 67 102 -0 0 -0
67 194 102 0 0 0
102 102 341 0 -0 0
0 -0 0 20 0 -0
0 0 -0 0 20 0
0 0 0 0 -0 63
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.4 -1.5 0 0 0
-1.4 6.5 -1.5 0 0 0
-1.5 -1.5 3.8 0 0 0
0 0 0 49.5 0 0
0 0 0 0 49.5 0
0 0 0 0 0 15.8
Shear Modulus GV
51 GPa
Bulk Modulus KV
141 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
134 GPa
Elastic Anisotropy
2.44
Poisson's Ratio
0.35

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.58 0.00 0.00
0.00 7.58 0.00
0.00 0.00 6.30
Dielectric Tensor εij (total)
17.18 0.00 0.00
0.00 17.18 0.00
0.00 0.00 11.45
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.15
Polycrystalline dielectric constant εpoly
(total)
15.27
Refractive Index n
2.67
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Sc_sv Au
Final Energy/Atom
-7.0929 eV
Corrected Energy
-59.5524 eV
-59.5524 eV = -56.7432 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 95669

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)