material

Sc2Al

ID:

mp-11220

DOI:

10.17188/1187644


Tags: Aluminum scandium (1/2)

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
-0.350 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
3.03 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
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]
PbS (mp-21276) <1 1 1> <0 0 1> 0.001 62.4
Ag (mp-124) <1 1 1> <0 0 1> 0.002 270.3
Au (mp-81) <1 1 1> <0 0 1> 0.008 270.3
GaN (mp-804) <0 0 1> <0 0 1> 0.020 62.4
Cu (mp-30) <1 1 1> <0 0 1> 0.022 270.3
PbSe (mp-2201) <1 1 1> <0 0 1> 0.023 270.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 145.5
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.036 281.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.036 256.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.046 270.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.052 301.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.054 271.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.070 62.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.070 62.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.070 270.3
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.075 281.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.075 261.5
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.080 281.4
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.080 228.7
CdS (mp-672) <1 0 1> <1 1 0> 0.083 261.5
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.090 311.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.093 270.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.098 151.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.098 228.7
CdTe (mp-406) <1 0 0> <1 0 1> 0.099 219.9
InSb (mp-20012) <1 0 0> <1 0 1> 0.100 219.9
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.106 183.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.113 151.0
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.115 209.2
InP (mp-20351) <1 1 0> <0 0 1> 0.125 249.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.126 83.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.127 183.3
Ni (mp-23) <1 0 0> <1 0 1> 0.132 36.7
C (mp-48) <0 0 1> <0 0 1> 0.133 20.8
InP (mp-20351) <1 1 1> <0 0 1> 0.136 62.4
Mg (mp-153) <0 0 1> <0 0 1> 0.139 62.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.144 270.3
ZnO (mp-2133) <1 1 0> <1 1 1> 0.145 337.6
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.150 83.2
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.152 183.3
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.153 183.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.160 151.0
SiC (mp-8062) <1 1 1> <1 1 0> 0.161 261.5
Cu (mp-30) <1 0 0> <1 0 1> 0.172 219.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.173 145.5
CsI (mp-614603) <1 0 0> <1 0 1> 0.174 183.3
CdS (mp-672) <1 0 0> <0 0 1> 0.179 228.7
C (mp-66) <1 0 0> <1 0 1> 0.179 219.9
CdS (mp-672) <0 0 1> <0 0 1> 0.189 62.4
C (mp-66) <1 1 1> <0 0 1> 0.192 270.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 61 28 0 0 0
61 133 28 0 0 0
28 28 138 0 0 0
0 0 0 47 0 0
0 0 0 0 47 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
9.7 -4.2 -1.1 0 0 0
-4.2 9.7 -1.1 0 0 0
-1.1 -1.1 7.7 0 0 0
0 0 0 21.1 0 0
0 0 0 0 21.1 0
0 0 0 0 0 27.7
Shear Modulus GV
45 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
70 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
70 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv
Final Energy/Atom
-5.8197 eV
Corrected Energy
-34.9179 eV
-34.9179 eV = -34.9179 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58100

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)