material

ScAu

ID:

mp-11256

DOI:

10.17188/1187679


Tags: Gold scandium (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
-0.800 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
10.10 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 291.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.002 161.5
Cu (mp-30) <1 0 0> <1 0 0> 0.004 104.9
Cu (mp-30) <1 1 0> <1 1 0> 0.004 148.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.008 131.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.009 104.9
Au (mp-81) <1 1 0> <1 1 0> 0.015 49.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.019 60.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.020 58.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.025 296.6
WS2 (mp-224) <1 0 1> <1 1 0> 0.030 230.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.036 198.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.037 181.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.053 100.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.056 151.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.059 262.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.060 181.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.062 141.3
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.064 20.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.067 233.1
Ag (mp-124) <1 1 0> <1 1 0> 0.068 49.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.070 151.5
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.072 233.1
BN (mp-984) <1 1 0> <1 0 0> 0.074 233.1
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.075 262.4
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.075 337.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.075 314.6
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.078 263.7
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.084 148.3
GaP (mp-2490) <1 1 1> <1 1 0> 0.084 263.7
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.087 104.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.089 181.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.092 148.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.094 181.6
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.094 174.8
CdS (mp-672) <1 0 1> <1 1 1> 0.103 262.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.107 313.1
CdS (mp-672) <0 0 1> <1 1 1> 0.113 60.5
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.113 164.8
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.118 280.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.119 337.9
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.121 174.8
LaF3 (mp-905) <1 1 0> <1 1 0> 0.122 280.1
BN (mp-984) <1 0 0> <1 0 0> 0.127 58.3
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.127 161.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.129 337.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.131 174.8
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.132 141.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.136 230.7
BN (mp-984) <1 0 1> <1 1 0> 0.143 280.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 86 86 0 0 0
86 136 86 0 0 0
86 86 136 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
14.6 -5.7 -5.7 0 0 0
-5.7 14.6 -5.7 0 0 0
-5.7 -5.7 14.6 0 0 0
0 0 0 20.8 0 0
0 0 0 0 20.8 0
0 0 0 0 0 20.8
Shear Modulus GV
39 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
103 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
0.55
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Au
Final Energy/Atom
-5.6024 eV
Corrected Energy
-11.2048 eV
-11.2048 eV = -11.2048 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58582

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)