material

Sc3Al

ID:

mp-862259

DOI:

10.17188/1309385


Material Details

Final Magnetic Moment
2.237 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.269 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
3.08 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
We have not yet calculated a detailed bandstructure for this material
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.003 103.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.031 223.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.031 329.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.032 235.0
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.032 325.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.033 241.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.034 241.7
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.038 329.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.043 55.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.044 159.4
Mg (mp-153) <1 1 0> <0 0 1> 0.048 172.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.053 241.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.056 329.0
GdScO3 (mp-5690) <0 1 1> <1 1 1> 0.058 325.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.060 172.7
Mg (mp-153) <1 1 1> <0 0 1> 0.063 241.7
C (mp-66) <1 1 1> <1 0 0> 0.064 223.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.065 55.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.066 220.8
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.072 138.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.073 310.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.073 223.1
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.075 325.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.079 138.1
Si (mp-149) <1 0 0> <0 0 1> 0.081 241.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.085 310.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.086 241.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.090 138.1
Au (mp-81) <1 0 0> <1 1 0> 0.092 276.0
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.101 276.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.101 172.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.102 172.7
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.106 255.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.109 127.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.112 172.7
AlN (mp-661) <1 0 0> <1 0 0> 0.122 31.9
Mg (mp-153) <1 0 1> <1 0 0> 0.122 223.1
AlN (mp-661) <1 1 0> <1 1 0> 0.122 55.2
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.128 329.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.128 276.3
Cu (mp-30) <1 1 0> <1 1 0> 0.130 55.2
BN (mp-984) <1 0 1> <1 0 0> 0.145 159.4
Mg (mp-153) <0 0 1> <0 0 1> 0.145 34.5
InP (mp-20351) <1 1 1> <0 0 1> 0.148 241.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.148 172.7
Cu (mp-30) <1 1 1> <1 0 0> 0.156 223.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.156 310.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.164 350.6
AlN (mp-661) <0 0 1> <0 0 1> 0.170 34.5
PbSe (mp-2201) <1 1 0> <1 0 0> 0.177 223.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 39 40 0 0 0
39 113 40 0 0 0
40 40 115 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
10.8 -2.7 -2.8 0 0 0
-2.7 10.8 -2.8 0 0 0
-2.8 -2.8 10.6 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 26.9
Shear Modulus GV
42 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al
Final Energy/Atom
-5.9540 eV
Corrected Energy
-47.6319 eV
-47.6319 eV = -47.6319 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)