material

ScAl3

ID:

mp-2121

DOI:

10.17188/1196486


Tags: Scandium aluminide (1/3) Aluminum scandium (3/1) Aluminium scandium (3/1)

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
-0.451 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
3.02 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]
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 262.4
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 151.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.002 151.8
BN (mp-984) <0 0 1> <1 1 1> 0.003 87.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.004 135.0
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.005 204.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.006 214.7
GaN (mp-804) <0 0 1> <1 1 1> 0.007 116.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.010 87.7
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.016 337.4
C (mp-48) <0 0 1> <1 1 1> 0.016 204.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.026 151.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.026 214.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.032 262.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.035 151.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.035 214.7
GaSe (mp-1943) <0 0 1> <1 1 1> 0.036 87.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.040 303.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.045 87.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.047 303.7
Mg (mp-153) <1 1 1> <1 0 0> 0.054 269.9
C (mp-66) <1 1 0> <1 1 0> 0.057 71.6
C (mp-66) <1 1 1> <1 1 1> 0.057 87.7
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.058 262.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.058 310.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.060 95.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.061 95.4
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.066 87.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.066 67.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.066 151.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.066 95.4
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.066 116.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.066 214.7
SiC (mp-11714) <1 1 0> <1 1 0> 0.074 214.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.078 16.9
LiF (mp-1138) <1 1 0> <1 1 0> 0.078 23.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.078 29.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.091 303.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.092 204.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.093 320.5
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.095 310.1
Si (mp-149) <1 1 1> <1 1 1> 0.099 204.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.105 135.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.106 219.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.107 151.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.111 238.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.115 151.8
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.118 233.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.126 71.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.131 204.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
177 38 38 0 0 0
38 177 38 0 0 0
38 38 177 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
6.1 -1.1 -1.1 0 0 0
-1.1 6.1 -1.1 0 0 0
-1.1 -1.1 6.1 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
71 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
71 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv
Final Energy/Atom
-4.8448 eV
Corrected Energy
-19.3791 eV
-19.3791 eV = -19.3791 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 247448
  • 609305
  • 609300
  • 107878
  • 58103

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)