material

Al2O3
ID:

mp-755483
DOI:

10.17188/1290029

Material Details

Final Magnetic Moment
0.002 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
-3.345 eV

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

Energy Above Hull / Atom
0.091 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
3.64 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.098 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
R3m [160]
Hall
R 3 2"
Point Group
3m
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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 151.5
GaN (mp-804) <1 0 0> <0 0 1> 0.004 151.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 199.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.015 199.4
WS2 (mp-224) <1 0 1> <1 0 1> 0.019 322.3
AlN (mp-661) <1 1 1> <0 0 1> 0.020 255.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.021 55.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.025 191.4
InP (mp-20351) <1 1 1> <0 0 1> 0.028 247.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.030 199.4
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.035 268.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.053 143.6
GaSb (mp-1156) <1 1 1> <0 0 1> 0.053 199.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.055 151.5
Al (mp-134) <1 1 1> <0 0 1> 0.056 199.4
C (mp-48) <1 1 1> <0 0 1> 0.056 167.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.056 127.6
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.067 223.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.069 223.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.071 223.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.076 47.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.083 247.2
BN (mp-984) <0 0 1> <0 0 1> 0.085 71.8
Mg (mp-153) <1 1 0> <0 0 1> 0.085 143.6
Mg (mp-153) <1 0 0> <0 0 1> 0.088 151.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.089 167.5
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.090 276.0
NdGaO3 (mp-3196) <1 1 1> <1 1 0> 0.091 276.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.093 199.4
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.097 231.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.098 255.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.104 311.1
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.107 231.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.107 327.0
MgO (mp-1265) <1 1 0> <0 0 1> 0.113 127.6
AlN (mp-661) <1 1 0> <0 0 1> 0.115 327.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.116 127.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.117 127.6
Te2W (mp-22693) <1 0 0> <0 0 1> 0.117 295.1
CdS (mp-672) <1 0 0> <0 0 1> 0.120 199.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.124 199.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.129 191.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.130 199.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.136 23.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.145 287.1
KCl (mp-23193) <1 1 1> <0 0 1> 0.147 71.8
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.152 327.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 0 1> 0.157 159.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.161 159.5
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.164 127.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
374 213 94 18 0 0
213 374 94 -18 0 0
94 94 378 0 0 0
18 -18 0 129 0 0
0 0 0 0 129 18
0 0 0 0 18 80
Compliance Tensor Sij (10-12Pa-1)
4.1 -2.3 -0.5 -0.9 0 0
-2.3 4.1 -0.5 0.9 0 0
-0.5 -0.5 2.9 0 0 0
-0.9 0.9 0 8 0 0
0 0 0 0 8 -1.8
0 0 0 0 -1.8 12.9
Shear Modulus GV
116 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
104 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.18294 -0.02434
-0.02434 0.02433 0.00000 -0.18293 0.00000 0.00000
-0.16229 -0.16229 -0.13922 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.26844 C/m2
Crystallographic Direction vmax
-0.00000
-0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.32 -0.00 -0.00
-0.00 3.32 0.00
-0.00 0.00 3.20
Dielectric Tensor εij (total)
10.49 -0.00 -0.00
-0.00 10.49 -0.00
-0.00 -0.00 20.78
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.28
Polycrystalline dielectric constant εpoly
(total)
13.92
Refractive Index n
1.81
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -7.391 9.316 11.941 5.096
pack_evans_james -7.391 9.316 1.324 3.035
vinet -7.392 9.312 12.109 4.628
tait -7.392 9.310 1.340 5.159
birch_euler -7.392 9.315 1.496 0.041
pourier_tarantola -7.393 9.310 0.227 2.078
birch_lagrange -7.399 9.313 0.837 5.804
murnaghan -7.390 9.324 1.296 2.922
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVO3 (mvc-13997) 0.4161 0.323 3
TiAlO3 (mvc-13964) 0.4270 0.258 3
AlFeO3 (mvc-13533) 0.4553 0.429 3
ScInO3 (mp-768358) 0.4214 0.074 3
InFeO3 (mp-24934) 0.4416 0.047 3
LiFeOF2 (mp-853231) 0.5260 0.051 4
Sc3Al3C2O5 (mp-1005666) 0.7025 0.017 4
Zn3N2 (mp-754553) 0.5852 0.010 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
-7.3904 eV
Corrected Energy
-39.0587 eV
-39.0587 eV = -36.9518 eV (uncorrected energy) - 2.1069 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)