material

AlInO3

ID:

mp-754157

DOI:

10.17188/1289271


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
-2.699 eV

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

Energy Above Hull / Atom
0.036 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
5.61 g/cm3

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

Decomposes To
Al2O3 + In2O3
Band Gap
2.158 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
  • 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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 177.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.000 355.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.002 65.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 9.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.009 39.5
SiC (mp-8062) <1 1 1> <0 0 1> 0.011 233.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.013 196.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.015 28.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.015 205.2
ZnO (mp-2133) <1 1 1> <0 0 1> 0.017 158.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.022 136.8
Mg (mp-153) <1 1 0> <0 0 1> 0.030 261.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.032 205.2
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.033 168.1
Au (mp-81) <1 1 1> <0 0 1> 0.036 121.4
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.037 326.8
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.038 196.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.038 177.4
Ni (mp-23) <1 0 0> <0 0 1> 0.040 196.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.041 177.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.050 233.5
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.050 261.5
SiC (mp-7631) <1 0 0> <1 0 0> 0.051 236.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.052 68.4
Cu (mp-30) <1 1 0> <1 1 0> 0.053 205.2
Al (mp-134) <1 1 1> <0 0 1> 0.054 28.0
BN (mp-984) <1 0 0> <0 0 1> 0.079 308.2
InP (mp-20351) <1 0 0> <1 0 0> 0.083 355.3
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.087 93.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.091 136.8
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.094 197.4
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.095 149.4
Al (mp-134) <1 0 0> <0 0 1> 0.097 177.4
TePb (mp-19717) <1 0 0> <0 0 1> 0.102 298.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.105 186.8
C (mp-48) <0 0 1> <0 0 1> 0.106 37.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.107 186.8
Ag (mp-124) <1 1 1> <0 0 1> 0.108 121.4
Al (mp-134) <1 1 0> <1 1 0> 0.112 68.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.114 65.4
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.115 261.5
ZnO (mp-2133) <1 1 0> <0 0 1> 0.119 149.4
Ni (mp-23) <1 1 0> <0 0 1> 0.127 140.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.131 224.1
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.132 276.4
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.133 149.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.135 65.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.138 37.4
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.138 276.1
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.143 214.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
282 138 130 0 0 0
138 282 130 0 0 0
130 130 299 0 0 0
0 0 0 112 0 0
0 0 0 0 112 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
5.1 -1.9 -1.4 0 0 0
-1.9 5.1 -1.4 0 0 0
-1.4 -1.4 4.6 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 13.9
Shear Modulus GV
90 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
68
U Values
--
Pseudopotentials
VASP PAW: Al In_d O
Final Energy/Atom
-6.5329 eV
Corrected Energy
-69.5428 eV
-69.5428 eV = -65.3291 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)