material

Al2O3

ID:

mp-7048

DOI:

10.17188/1285772


Tags: Aluminium oxide - theta

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
Unknown
Formation Energy / Atom
-3.433 eV

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

Energy Above Hull / Atom
0.009 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
3.51 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.455 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Ag (mp-124) <1 1 1> <1 0 -1> 0.000 210.0
PbS (mp-21276) <1 1 1> <1 0 0> 0.004 250.2
Au (mp-81) <1 1 1> <1 0 -1> 0.016 210.0
YAlO3 (mp-3792) <1 1 0> <1 0 -1> 0.017 280.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.018 300.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.028 203.1
BN (mp-984) <1 0 0> <1 0 1> 0.029 211.6
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.029 283.5
ZnO (mp-2133) <0 0 1> <0 1 0> 0.034 65.6
ZnO (mp-2133) <1 1 0> <1 0 0> 0.037 150.1
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.038 196.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.042 133.4
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.050 283.5
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.053 315.0
Mg (mp-153) <1 0 0> <1 1 1> 0.059 234.2
C (mp-66) <1 1 0> <1 0 1> 0.064 127.0
CdTe (mp-406) <1 0 0> <1 0 -1> 0.066 175.0
AlN (mp-661) <1 0 0> <1 0 -1> 0.068 140.0
CdS (mp-672) <1 0 1> <1 0 1> 0.069 296.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.074 203.1
Si (mp-149) <1 0 0> <1 1 0> 0.077 270.8
InSb (mp-20012) <1 0 0> <1 0 -1> 0.078 175.0
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.081 270.8
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.091 266.8
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.094 175.0
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.095 175.0
LaF3 (mp-905) <1 0 0> <1 0 1> 0.099 211.6
GaN (mp-804) <1 0 0> <1 1 1> 0.104 234.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.107 300.2
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.109 131.2
LaF3 (mp-905) <1 0 1> <1 0 0> 0.114 283.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.122 316.9
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.124 250.2
AlN (mp-661) <1 1 1> <1 0 0> 0.129 200.1
InP (mp-20351) <1 1 0> <1 1 0> 0.129 203.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.130 116.7
GaSe (mp-1943) <0 0 1> <0 1 0> 0.131 262.4
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.131 131.2
GaN (mp-804) <1 0 1> <1 0 0> 0.132 133.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.136 316.9
CdS (mp-672) <1 1 0> <1 0 1> 0.139 296.3
Al (mp-134) <1 0 0> <1 1 -1> 0.141 148.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 -1> 0.146 223.1
TePb (mp-19717) <1 0 0> <1 0 -1> 0.147 175.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.150 203.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.152 200.1
AlN (mp-661) <1 1 0> <1 0 1> 0.153 296.3
SiC (mp-11714) <1 0 0> <1 0 -1> 0.155 280.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.156 233.5
ZrO2 (mp-2858) <0 0 1> <1 0 -1> 0.158 140.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
251 116 152 0 -1 0
116 387 61 0 2 0
152 61 387 0 22 0
0 0 0 62 0 5
-1 2 22 0 119 0
0 0 0 5 0 128
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.4 -2.1 0 0.5 0
-1.4 3 0.1 0 -0.1 0
-2.1 0.1 3.4 0 -0.7 0
0 0 0 16.1 0 -0.6
0.5 -0.1 -0.7 0 8.5 0
0 0 0 -0.6 0 7.8
Shear Modulus GV
108 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
0.82
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.18 0.00 -0.01
0.00 3.15 0.01
-0.01 0.01 3.16
Dielectric Tensor εij (total)
9.18 -0.04 -0.12
-0.04 9.04 -0.15
-0.12 -0.15 8.72
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.16
Polycrystalline dielectric constant εpoly
(total)
8.98
Refractive Index n
1.78
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
256
U Values
--
Pseudopotentials
VASP PAW: O Al
Final Energy/Atom
-7.4718 eV
Corrected Energy
-78.9319 eV
-78.9319 eV = -74.7182 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 82504

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)