material

Sc2Al
ID:

mp-11220
DOI:

10.17188/1187644

Tags: High pressure experimental phase Aluminium scandium (1/2) Aluminum scandium (1/2)

Material Details

Final Magnetic Moment
0.175 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.351 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 58100 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoNiSb (mp-1025009) 0.0489 0.214 3
TiGaPt (mp-22662) 0.0638 0.000 3
MnAlPt (mp-10892) 0.0311 0.058 3
MnCoSi (mp-10365) 0.0868 0.407 3
MnCoGe (mp-20565) 0.0147 0.013 3
La2In (mp-20760) 0.0132 0.010 2
ThRh2 (mp-568337) 0.0311 0.000 2
Fe2Ge (mp-568258) 0.0123 0.327 2
Y2In (mp-21294) 0.0437 0.000 2
Sc2Al (mp-11220) 0.0120 0.000 2
Ti (mp-72) 0.1415 0.000 1
Li (mp-1063005) 0.4497 0.019 1
Hf (mp-1009460) 0.1522 0.045 1
Hg (mp-10861) 0.4242 0.003 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al
Final Energy/Atom
-5.8211 eV
Corrected Energy
-34.9267 eV
-34.9267 eV = -34.9267 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 183217
  • 58100
  • 183218
Submitted by
User remarks:
  • Aluminium scandium (1/2)

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)