material

Al2O3
ID:

mp-1143
DOI:

10.17188/1187823

Tags: Dialuminium trioxide - corundum-type High pressure experimental phase Dialuminium oxide Aluminium oxide (2/3) Dialuminium trioxide Corundum (Cr-doped) Aluminum oxide Dialuminium trioxide - alpha Corundum Aluminium trioxide - alpha Aluminium 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
NM
Formation Energy / Atom
-3.436 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
6.044 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

Electronic Structure

Topological data for ICSD ID 9770 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -7.483 8.764 12.920 5.149
pack_evans_james -7.483 8.764 1.432 3.053
vinet -7.483 8.760 13.104 4.657
tait -7.483 8.759 1.449 5.178
birch_euler -7.483 8.764 1.619 0.059
pourier_tarantola -7.484 8.759 0.246 2.096
birch_lagrange -7.490 8.762 0.907 5.820
murnaghan -7.481 8.772 1.402 2.939
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VCrO3 (mp-775827) 0.1281 0.034 3
VCrO3 (mp-770778) 0.1284 0.034 3
NiSnO3 (mp-770398) 0.1145 0.026 3
VCrO3 (mp-768065) 0.1307 0.721 3
VCrO3 (mp-769640) 0.1290 0.032 3
Mg2VWO6 (mvc-5881) 0.3295 0.018 4
Mg2TiWO6 (mvc-5939) 0.3618 0.128 4
Mg2CrWO6 (mvc-5960) 0.3803 0.047 4
InNi2SbO6 (mp-1078367) 0.2640 0.000 4
ScNi2SbO6 (mp-1078244) 0.3065 0.000 4
V2O3 (mp-714863) 0.0668 0.000 2
V2O3 (mp-562005) 0.0609 0.000 2
Fe2O3 (mp-24972) 0.0621 0.000 2
Fe2O3 (mp-714977) 0.0667 0.000 2
V2O3 (mp-18937) 0.0627 0.000 2
Li4Fe2TeWO12 (mp-768021) 0.6075 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.7330 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6870 0.054 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1006/jcat.1997.1926
A series of sulfated zirconia (SZ) were prepared by solgel methods, from Zrn-propoxide, either with thein situone-step addition of H2SO4during the gelification process, or byex situsulfation of a Zr( [...]
10.1016/j.cattod.2013.10.006
TiO2Al2O3 (TiAl) and Al2O3 (Al) supports were prepared according to a previously developed procedure (Galiasso Tailleur and Ravigli Nascar [20]). TiAl support is formed by co-precipitation of alkoxide [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Al2O3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al O
Final Energy/Atom
-7.4814 eV
Corrected Energy
-78.9356 eV
Uncorrected energy = -74.8136 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -78.9356 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 9772
  • 608997
  • 99783
  • 92630
  • 89662
  • 31545
  • 600672
  • 31548
  • 88029
  • 30024
  • 24851
  • 60419
  • 9775
  • 161060
  • 609004
  • 160607
  • 92631
  • 63647
  • 30025
  • 160605
  • 10425
  • 92628
  • 30026
  • 64713
  • 609001
  • 160604
  • 164617
  • 26790
  • 31547
  • 30027
  • 88028
  • 89665
  • 51687
  • 75560
  • 73724
  • 9773
  • 9774
  • 608995
  • 89663
  • 73725
  • 52044
  • 160606
  • 608993
  • 608998
  • 30028
  • 33639
  • 24005
  • 93096
  • 43732
  • 151589
  • 77810
  • 56085
  • 10426
  • 68591
  • 608994
  • 9771
  • 89664
  • 75479
  • 30030
  • 75559
  • 30029
  • 9770
  • 52025
  • 73076
  • 52024
  • 31546
  • 85137
  • 92629
  • 52648
  • 608996
  • 52647
  • 88027
  • 25778
  • 169720
  • 63648
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium oxide - Cr-doped
  • Corundum

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)