material

Al2O3

ID:

mp-985587

DOI:

10.17188/1316727


Material Details

Final Magnetic Moment
-0.001 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
-3.232 eV

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

Energy Above Hull / Atom
0.210 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
1.62 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.804 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
P321 [150]
Hall
P 3 2"
Point Group
32
Crystal System
trigonal

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]
TiO2 (mp-390) <1 0 0> <0 0 1> -0.323 258.6
C (mp-48) <1 1 0> <0 0 1> -0.272 301.7
BaTiO3 (mp-5986) <1 0 0> <0 0 1> -0.234 237.0
PbSe (mp-2201) <1 0 0> <0 0 1> -0.175 193.9
GaSb (mp-1156) <1 0 0> <0 0 1> -0.170 193.9
PbS (mp-21276) <1 0 0> <0 0 1> -0.159 107.7
CdSe (mp-2691) <1 0 0> <0 0 1> -0.157 193.9
WS2 (mp-224) <1 0 1> <0 0 1> -0.127 323.2
MgO (mp-1265) <1 0 0> <0 0 1> -0.081 107.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> -0.076 43.1
SiC (mp-11714) <1 0 0> <0 0 1> -0.040 344.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> -0.037 301.7
InP (mp-20351) <1 0 0> <0 0 1> -0.029 107.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> -0.018 344.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.015 280.1
Al (mp-134) <1 1 0> <0 0 1> -0.003 344.8
AlN (mp-661) <1 0 0> <0 0 1> -0.002 172.4
Ge (mp-32) <1 1 0> <1 0 0> 0.000 145.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.000 290.0
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.002 226.9
SiC (mp-8062) <1 1 0> <0 0 1> 0.007 107.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.009 217.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.010 290.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.010 193.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.011 302.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.013 280.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.014 217.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.022 280.1
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.026 193.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.028 226.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.029 86.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.029 258.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.034 258.6
AlN (mp-661) <1 1 0> <1 0 0> 0.035 217.5
Al (mp-134) <1 0 0> <0 0 1> 0.039 344.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.041 258.6
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.041 217.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.042 215.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.042 193.9
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.043 280.1
GaN (mp-804) <1 1 1> <0 0 1> 0.055 215.5
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.056 302.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.059 217.5
C (mp-66) <1 0 0> <0 0 1> 0.066 64.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.066 258.6
C (mp-48) <1 0 0> <1 0 1> 0.067 75.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.069 217.5
Mg (mp-153) <1 0 1> <0 0 1> 0.071 280.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.072 280.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.078 366.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 176 -1 -0 -0 0
176 155 -1 0 0 0
-1 -1 -0 -0 -0 -0
0 0 -0 -1 -0 -0
-0 0 -0 -0 -1 0
0 0 -0 -0 -0 -11
Compliance Tensor Sij (10-12Pa-1)
-22.2 25.1 -33.7 0 0 0
25.1 -22.2 -33.7 0 0 0
-33.7 -33.7 -20351.6 0 0 0
0 0 0 -1144.2 0 0
0 0 0 0 -1144.2 0
0 0 0 0 0 -94.8
Shear Modulus GV
7 GPa
Bulk Modulus KV
73 GPa
Shear Modulus GR
-0 GPa
Bulk Modulus KR
-0 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
-1704.45
Poisson's Ratio
0.46

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Al O
Final Energy/Atom
-7.2711 eV
Corrected Energy
-115.3877 eV
-115.3877 eV = -109.0671 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)