material

ScAlO3

ID:

mp-4471

DOI:

10.17188/1208174


Tags: Scandium aluminium oxide - prepared at 1273 K and 120 kbar Perovskite-(Sc,Al) Scandium aluminium oxide Scandium aluminate

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
-3.686 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.028 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
4.17 g/cm3

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

Decomposes To
Al2O3 + Sc2O3
Band Gap
4.592 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
InP (mp-20351) <1 1 1> <1 0 0> 0.000 307.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.007 288.0
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.007 288.0
Ni (mp-23) <1 1 0> <0 0 1> 0.008 52.4
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.012 232.5
GaSb (mp-1156) <1 0 0> <1 0 1> 0.015 232.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.016 211.4
PbSe (mp-2201) <1 0 0> <1 0 1> 0.016 232.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.017 264.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.017 235.6
GaAs (mp-2534) <1 0 0> <1 1 0> 0.018 264.3
CdSe (mp-2691) <1 0 0> <1 0 1> 0.021 232.5
Al (mp-134) <1 0 0> <1 1 0> 0.027 211.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 1 0> 0.028 105.7
Mg (mp-153) <1 1 0> <1 0 0> 0.039 115.2
Ge (mp-32) <1 0 0> <1 1 0> 0.042 264.3
Ni (mp-23) <1 0 0> <1 0 1> 0.049 186.0
Al (mp-134) <1 1 0> <0 0 1> 0.060 209.5
ZnO (mp-2133) <1 0 1> <0 1 1> 0.066 179.0
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.069 192.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.075 278.9
Mg (mp-153) <0 0 1> <0 1 0> 0.075 290.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.077 115.2
SiC (mp-8062) <1 0 0> <1 0 1> 0.078 232.5
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.080 290.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.080 290.4
LiF (mp-1138) <1 1 1> <0 1 0> 0.086 145.2
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.090 313.3
LaF3 (mp-905) <0 0 1> <0 1 0> 0.092 181.5
GaSe (mp-1943) <0 0 1> <0 1 0> 0.092 254.1
YVO4 (mp-19133) <0 0 1> <1 1 0> 0.094 52.9
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.095 278.9
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.103 211.4
BN (mp-984) <0 0 1> <0 1 0> 0.104 108.9
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.105 264.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.106 52.4
CdS (mp-672) <1 0 0> <0 0 1> 0.106 261.8
Mg (mp-153) <1 1 1> <0 1 0> 0.113 181.5
MgO (mp-1265) <1 1 0> <1 0 0> 0.119 76.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.123 181.5
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.124 232.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.126 209.5
C (mp-48) <1 1 0> <1 1 1> 0.132 235.9
AlN (mp-661) <1 0 0> <0 0 1> 0.135 78.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.136 130.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.138 157.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.141 209.5
InAs (mp-20305) <1 0 0> <1 0 1> 0.144 232.5
LaF3 (mp-905) <1 0 0> <1 1 0> 0.145 52.9
Mg (mp-153) <1 0 1> <0 0 1> 0.150 340.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
419 145 127 0 0 0
145 281 129 0 0 0
127 129 380 0 0 0
0 0 0 113 0 0
0 0 0 0 106 0
0 0 0 0 0 148
Compliance Tensor Sij (10-12Pa-1)
3 -1.3 -0.6 0 0 0
-1.3 4.8 -1.2 0 0 0
-0.6 -1.2 3.2 0 0 0
0 0 0 8.9 0 0
0 0 0 0 9.4 0
0 0 0 0 0 6.8
Shear Modulus GV
119 GPa
Bulk Modulus KV
209 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
203 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
206 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
18
U Values
--
Pseudopotentials
VASP PAW: O Al Sc_sv
Final Energy/Atom
-8.2416 eV
Corrected Energy
-173.2588 eV
-173.2588 eV = -164.8314 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66883
  • 66884
  • 100278
  • 34278
  • 151951
  • 66886
  • 86931
  • 86932
  • 86933
  • 86934
  • 66885

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)