material

ScAlIr2

ID:

mp-861507

DOI:

10.17188/1309201


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
Non-magnetic
Formation Energy / Atom
-0.998 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
12.42 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.369 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic
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]
CdTe (mp-406) <1 0 0> <1 0 0> 0.000 351.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.003 351.4
Ni (mp-23) <1 1 0> <1 1 0> 0.004 331.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 195.2
Ag (mp-124) <1 0 0> <1 0 0> 0.007 156.2
Ag (mp-124) <1 1 0> <1 1 0> 0.007 220.9
Au (mp-81) <1 0 0> <1 0 0> 0.008 156.2
Au (mp-81) <1 1 0> <1 1 0> 0.008 220.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.014 202.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.015 220.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.021 312.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.024 202.9
Cu (mp-30) <1 1 0> <1 1 0> 0.026 55.2
Cu (mp-30) <1 1 1> <1 1 1> 0.026 67.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.038 202.9
Mg (mp-153) <0 0 1> <1 1 1> 0.039 270.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.053 39.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.053 55.2
PbSe (mp-2201) <1 1 1> <1 1 1> 0.053 67.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.062 156.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.066 67.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.067 67.6
GaN (mp-804) <0 0 1> <1 0 0> 0.071 312.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.071 270.5
ZnO (mp-2133) <1 0 1> <1 1 0> 0.076 276.1
Cu (mp-30) <1 0 0> <1 1 0> 0.081 276.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.091 331.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.097 39.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.098 55.2
GaSb (mp-1156) <1 1 1> <1 1 1> 0.098 67.6
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.107 270.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.110 156.2
AlN (mp-661) <0 0 1> <1 0 0> 0.114 273.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.117 270.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.118 270.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.127 117.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.129 165.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.133 39.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.134 55.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.134 67.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.139 312.4
ZnO (mp-2133) <1 1 1> <1 1 0> 0.142 220.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.142 39.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.143 55.2
CdSe (mp-2691) <1 1 1> <1 1 1> 0.143 67.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.156 351.4
Te2W (mp-22693) <0 1 0> <1 1 1> 0.182 270.5
SiC (mp-11714) <0 0 1> <1 1 0> 0.212 165.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.212 312.4
SiC (mp-7631) <0 0 1> <1 1 0> 0.214 165.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 124 124 -0 -0 -0
124 334 124 -0 -0 -0
124 124 334 -0 -0 -0
-0 -0 -0 108 0 0
-0 -0 -0 0 108 0
-0 -0 -0 0 0 108
Compliance Tensor Sij (10-12Pa-1)
3.7 -1 -1 0 0 0
-1 3.7 -1 0 0 0
-1 -1 3.7 0 0 0
0 0 0 9.2 0 0
0 0 0 0 9.2 0
0 0 0 0 0 9.2
Shear Modulus GV
107 GPa
Bulk Modulus KV
194 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
107 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

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 Ir
Final Energy/Atom
-7.9513 eV
Corrected Energy
-31.8053 eV
-31.8053 eV = -31.8053 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)