material

Al2O3
ID:

mp-985587
DOI:

10.17188/1316727

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
-3.226 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
4.807 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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]
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:
Visualize with ELATE
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)
-22.3 25.1 -75.7 0 0 0
25.1 -22.3 -75.7 0 0 0
-75.7 -75.7 -47209.7 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
-3924.89
Poisson's Ratio
0.46

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn3TeO8 (mp-774019) 0.6289 0.075 3
Mn2OF3 (mp-767172) 0.5420 0.049 3
Cr3SbO8 (mp-773170) 0.6216 0.114 3
LiVF4 (mp-849971) 0.6089 0.072 3
CoTeO4 (mp-771247) 0.6247 0.095 3
V3Cr3(WO8)2 (mp-775969) 0.6192 0.098 4
Mn3Fe3(TeO8)2 (mp-775968) 0.6328 0.089 4
Ti3Co3(TeO8)2 (mp-761356) 0.6145 0.101 4
V3Cr3(TeO8)2 (mp-763835) 0.6393 0.096 4
Cr3Fe3(TeO8)2 (mp-763448) 0.6099 0.181 4
MoO2 (mvc-13677) 0.7354 0.082 2
ZrO2 (mp-775935) 0.7296 0.087 2
BiO2 (mvc-15392) 0.6341 0.090 2
VO2 (mp-715553) 0.6913 0.072 2
CrTe3 (mp-540922) 0.6846 0.013 2
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
-7.2713 eV
Corrected Energy
-115.3896 eV
-115.3896 eV = -109.0689 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)