material

ScAl2

ID:

mp-813

DOI:

10.17188/1307934


Tags: Aluminum scandium (2/1) Aluminium scandium (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
-0.485 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
3.01 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.4
C (mp-66) <1 1 0> <1 1 0> 0.001 162.8
C (mp-66) <1 0 0> <1 0 0> 0.001 115.1
TePb (mp-19717) <1 1 1> <1 1 1> 0.001 299.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 244.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 99.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.002 287.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.002 287.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.002 99.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.006 162.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.011 162.8
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.013 287.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.023 162.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.024 299.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.025 299.0
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.025 299.0
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.029 230.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.030 57.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.035 287.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.041 162.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.046 115.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.059 99.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.070 162.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.093 162.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.095 115.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.095 287.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.098 230.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.109 244.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.111 244.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.111 287.8
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.115 299.0
InP (mp-20351) <1 0 0> <1 0 0> 0.117 287.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.140 162.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.142 287.8
Cu (mp-30) <1 1 1> <1 1 1> 0.145 299.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.170 287.8
Au (mp-81) <1 0 0> <1 0 0> 0.194 230.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.194 99.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.204 299.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.205 244.2
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.225 244.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.234 299.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.235 244.2
Al (mp-134) <1 0 0> <1 0 0> 0.266 287.8
BN (mp-984) <1 0 0> <1 0 0> 0.272 57.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.276 172.7
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.278 287.8
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.303 287.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.305 81.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
186 39 39 0 0 0
39 186 39 0 0 0
39 39 186 0 0 0
0 0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.8 -1 -1 0 0 0
-1 5.8 -1 0 0 0
-1 -1 5.8 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 15.1
Shear Modulus GV
69 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
69 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Sc_sv
Final Energy/Atom
-5.0942 eV
Corrected Energy
-30.5653 eV
-30.5653 eV = -30.5653 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 609296
  • 609301
  • 58102
  • 609304
  • 609308
  • 609311

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)