material

Al2O3

ID:

mp-1143

DOI:

10.17188/1187823


Tags: Dialuminium trioxide Aluminium oxide (2/3) Aluminium oxide - Cr-doped Aluminium oxide - alpha Aluminium trioxide - alpha Aluminium oxide Corundum Dialuminium oxide Corundum (Cr-doped) Dialuminium trioxide - corundum-type Dialuminium trioxide - alpha Aluminum oxide

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
-3.442 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
3.87 g/cm3

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

Decomposes To
Stable
Band Gap
5.854 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
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%)

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 259.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 239.9
GaTe (mp-542812) <1 0 0> <0 0 1> 0.008 180.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.021 330.6
Mg (mp-153) <1 0 0> <1 0 0> 0.044 252.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.045 259.9
GaN (mp-804) <0 0 1> <0 0 1> 0.054 80.0
Au (mp-81) <1 0 0> <0 0 1> 0.068 140.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.083 160.0
AlN (mp-661) <0 0 1> <0 0 1> 0.096 60.0
ZnO (mp-2133) <0 0 1> <0 0 1> 0.096 180.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.120 180.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.121 180.0
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.123 259.9
Ag (mp-124) <1 0 0> <0 0 1> 0.135 140.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.141 315.1
CdS (mp-672) <1 1 0> <1 0 1> 0.143 198.4
CdS (mp-672) <1 0 1> <0 0 1> 0.147 259.9
GaTe (mp-542812) <0 0 1> <0 0 1> 0.149 299.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.173 60.0
Ni (mp-23) <1 0 0> <0 0 1> 0.175 219.9
LaF3 (mp-905) <1 1 0> <0 0 1> 0.186 279.9
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.187 160.0
BN (mp-984) <1 0 1> <1 1 1> 0.189 222.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.205 359.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.207 100.0
Ni (mp-23) <1 1 1> <0 0 1> 0.210 259.9
CdS (mp-672) <1 0 0> <0 0 1> 0.229 339.9
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.232 160.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.248 319.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.265 218.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.280 259.9
BN (mp-984) <1 0 0> <1 0 0> 0.290 315.1
AlN (mp-661) <1 1 1> <1 0 0> 0.294 315.1
Cu (mp-30) <1 1 0> <0 0 1> 0.310 299.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.314 259.9
GaN (mp-804) <1 0 0> <1 0 0> 0.322 189.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.339 259.9
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.347 319.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.348 259.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.354 180.0
Au (mp-81) <1 1 0> <0 0 1> 0.359 100.0
C (mp-48) <1 1 1> <0 0 1> 0.385 239.9
C (mp-66) <1 1 1> <0 0 1> 0.387 259.9
CdS (mp-672) <0 0 1> <0 0 1> 0.393 60.0
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.415 218.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.424 330.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.431 140.0
AlN (mp-661) <1 0 0> <1 0 1> 0.445 264.5
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.446 299.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
452 150 107 20 0 0
150 452 107 -20 0 0
107 107 454 -0 0 0
20 -20 -0 132 0 0
0 0 0 0 132 20
0 0 0 0 20 151
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.8 -0.4 -0.5 0 0
-0.8 2.6 -0.4 0.5 0 0
-0.4 -0.4 2.4 0 0 0
-0.5 0.5 0 7.8 0 0
0 0 0 0 7.8 -1
0 0 0 0 -1 6.8
Shear Modulus GV
149 GPa
Bulk Modulus KV
232 GPa
Shear Modulus GR
145 GPa
Bulk Modulus KR
232 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
232 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: O Al O Al O
Final Energy/Atom
-7.4813 eV
Corrected Energy
-79.0267 eV
-79.0267 eV = -74.8130 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60419
  • 160901
  • 160902
  • 160903
  • 160904
  • 52044
  • 92631
  • 52025
  • 85137
  • 24851
  • 56085
  • 10426
  • 9775
  • 63647
  • 63648
  • 93096
  • 161060
  • 151589
  • 26790
  • 75559
  • 75560
  • 88028
  • 9770
  • 9771
  • 9772
  • 9773
  • 9774
  • 88029
  • 25778
  • 51687
  • 30025
  • 52024
  • 31545
  • 31546
  • 31547
  • 31548
  • 89662
  • 89663
  • 89664
  • 89665
  • 24005
  • 99783
  • 30024
  • 64713
  • 30026
  • 30027
  • 30028
  • 30029
  • 30030
  • 43732
  • 92629
  • 92630
  • 75479
  • 165594
  • 88027
  • 160604
  • 160605
  • 160606
  • 160607
  • 600672
  • 608993
  • 608994
  • 608995
  • 608996
  • 608997
  • 608998
  • 33639
  • 10425
  • 609001
  • 52647
  • 609004
  • 68591
  • 52648
  • 77810
  • 73076
  • 164617
  • 169720
  • 92628
  • 73724
  • 73725

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)