material

ScAlAu2

ID:

mp-10873

DOI:

10.17188/1187417


Tags: Aluminium gold scandium (1/2/1)

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
-0.701 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
10.72 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
Fm3m [225]
Hall
-F 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]
C (mp-48) <0 0 1> <1 1 1> 0.001 226.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.001 349.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.003 123.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.004 218.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.008 349.3
Au (mp-81) <1 0 0> <1 0 0> 0.010 87.3
Al (mp-134) <1 1 0> <1 1 0> 0.010 185.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.016 61.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.017 305.6
C (mp-66) <1 0 0> <1 0 0> 0.017 218.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 305.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.020 349.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.025 75.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.027 43.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.029 61.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.029 75.6
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.033 185.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.034 226.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.034 218.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.039 43.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.041 61.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.041 185.3
InSb (mp-20012) <1 1 1> <1 1 1> 0.042 75.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.044 218.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.050 174.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.052 43.7
Ag (mp-124) <1 0 0> <1 0 0> 0.053 87.3
AlN (mp-661) <0 0 1> <1 1 1> 0.054 75.6
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.055 308.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.057 43.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.057 305.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.060 305.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.064 302.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.065 185.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.066 226.9
BN (mp-984) <0 0 1> <1 1 0> 0.070 247.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.073 185.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.073 185.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.077 218.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.080 185.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.082 226.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.090 247.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.090 174.7
Cu (mp-30) <1 1 0> <1 0 0> 0.093 349.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.094 247.0
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.097 305.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.099 349.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.100 185.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.105 43.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.110 61.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 105 105 0 0 0
105 131 105 0 0 0
105 105 131 0 0 0
0 0 0 33 0 0
0 0 0 0 33 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
26.3 -11.7 -11.7 0 0 0
-11.7 26.3 -11.7 0 0 0
-11.7 -11.7 26.3 0 0 0
0 0 0 30.1 0 0
0 0 0 0 30.1 0
0 0 0 0 0 30.1
Shear Modulus GV
25 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
21 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv Au
Final Energy/Atom
-4.8573 eV
Corrected Energy
-19.4292 eV
-19.4292 eV = -19.4292 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57505

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)