material

Al2O3

ID:

mp-2254

DOI:

10.17188/1198774


Tags: Aluminium oxide - kappa Alumina kappa

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
-3.425 eV

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

Energy Above Hull / Atom
0.017 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
3.66 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.827 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

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]
InP (mp-20351) <1 1 1> <0 0 1> 0.021 123.1
Mg (mp-153) <0 0 1> <0 0 1> 0.021 123.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.023 123.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.023 123.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.031 328.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.032 263.0
CdS (mp-672) <0 0 1> <0 0 1> 0.032 123.1
BN (mp-984) <0 0 1> <1 1 1> 0.034 290.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.058 287.2
CdS (mp-672) <1 0 1> <1 0 1> 0.061 258.5
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.064 86.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.064 287.2
C (mp-48) <0 0 1> <0 0 1> 0.078 287.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.079 263.0
InP (mp-20351) <1 1 0> <1 0 0> 0.085 151.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.093 287.2
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.102 258.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.106 287.2
PbS (mp-21276) <1 1 0> <1 0 0> 0.107 151.6
ZnO (mp-2133) <1 0 1> <0 1 0> 0.110 176.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.114 205.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.114 123.1
CdS (mp-672) <1 0 0> <1 0 0> 0.139 227.3
ZnO (mp-2133) <1 1 1> <0 1 0> 0.141 352.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.148 287.2
KCl (mp-23193) <1 1 0> <1 1 0> 0.149 175.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.155 220.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.160 123.1
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.174 205.2
C (mp-66) <1 0 0> <1 0 1> 0.174 258.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.180 263.0
LiNbO3 (mp-3731) <1 1 1> <1 1 0> 0.184 263.0
InAs (mp-20305) <1 0 0> <0 1 1> 0.193 301.2
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.195 290.4
Cu (mp-30) <1 0 0> <1 0 1> 0.197 258.5
SiC (mp-11714) <0 0 1> <0 1 0> 0.202 220.5
InP (mp-20351) <1 0 0> <0 0 1> 0.205 287.2
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.208 290.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.214 220.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.216 164.1
ZnTe (mp-2176) <1 0 0> <0 1 1> 0.218 301.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.234 287.2
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.236 352.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.238 263.0
Fe3O4 (mp-19306) <1 1 0> <0 0 1> 0.246 205.2
GaN (mp-804) <0 0 1> <0 0 1> 0.247 82.1
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.247 263.0
Ni (mp-23) <1 0 0> <0 0 1> 0.277 123.1
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.279 287.2
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.280 301.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
333 119 149 0 0 0
119 343 116 0 0 0
149 116 375 0 0 0
0 0 0 76 0 0
0 0 0 0 124 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
3.9 -0.9 -1.3 0 0 0
-0.9 3.5 -0.7 0 0 0
-1.3 -0.7 3.4 0 0 0
0 0 0 13.1 0 0
0 0 0 0 8.1 0
0 0 0 0 0 10.2
Shear Modulus GV
104 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
201 GPa
Shear Modulus GVRH
103 GPa
Bulk Modulus KVRH
201 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Al O
Final Energy/Atom
-7.4644 eV
Corrected Energy
-315.4306 eV
-315.4306 eV = -298.5756 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 247304
  • 94485
  • 161790
  • 84375

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)