material

Sc2AlOs

ID:

mp-862486

DOI:

10.17188/1309450


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
-0.479 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
7.17 g/cm3

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

Decomposes To
Stable
Band Gap
0.163 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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 86.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 43.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 183.6
NaCl (mp-22862) <1 1 0> <1 1 0> 0.002 183.6
NaCl (mp-22862) <1 1 1> <1 1 1> 0.002 224.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 216.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.005 173.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.005 244.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.005 244.7
C (mp-48) <0 0 1> <1 1 1> 0.005 299.7
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.007 305.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.009 43.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.009 61.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.010 74.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.010 346.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.011 74.9
C (mp-66) <1 0 0> <1 0 0> 0.013 216.3
GaSe (mp-1943) <0 0 1> <1 0 0> 0.015 302.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.015 74.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.021 346.1
Au (mp-81) <1 0 0> <1 0 0> 0.022 86.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.024 346.1
Al (mp-134) <1 1 0> <1 1 0> 0.024 183.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.030 216.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.030 346.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.038 346.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.050 346.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.058 61.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.060 305.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.060 224.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.060 299.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.061 299.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.061 299.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.089 302.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.095 122.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.100 216.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.114 183.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.120 299.7
AlN (mp-661) <1 1 0> <1 1 0> 0.123 244.7
AlN (mp-661) <0 0 1> <1 1 0> 0.124 305.9
BN (mp-984) <0 0 1> <1 1 0> 0.129 244.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.150 302.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.154 183.6
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.157 346.1
LaF3 (mp-905) <1 0 0> <1 0 0> 0.181 216.3
C (mp-66) <1 1 0> <1 0 0> 0.182 346.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.184 43.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.193 74.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.200 61.2
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.200 305.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 109 109 0 0 0
109 158 109 0 0 0
109 109 158 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
14.6 -6 -6 0 0 0
-6 14.6 -6 0 0 0
-6 -6 14.6 0 0 0
0 0 0 14.1 0 0
0 0 0 0 14.1 0
0 0 0 0 0 14.1
Shear Modulus GV
52 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
125 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
125 GPa
Elastic Anisotropy
1.50
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Al Os_pv
Final Energy/Atom
-7.3854 eV
Corrected Energy
-29.5418 eV
-29.5418 eV = -29.5418 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)