material

Al2O3
ID:

mp-755066
DOI:

10.17188/1289753

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
-3.353 eV

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

Energy Above Hull / Atom
0.089 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
3.47 g/cm3

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

Decomposes To
Al2O3
Band Gap
4.779 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 151.9
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 270.0
CeO2 (mp-20194) <1 0 0> <0 1 0> 270.0
AlN (mp-661) <0 0 1> <0 1 0> 236.2
AlN (mp-661) <1 0 0> <0 1 1> 128.3
AlN (mp-661) <1 0 1> <1 0 0> 180.5
AlN (mp-661) <1 1 0> <1 0 -1> 183.3
AlN (mp-661) <1 1 1> <0 1 0> 219.4
GaAs (mp-2534) <1 0 0> <0 0 1> 196.4
CeO2 (mp-20194) <1 1 0> <0 1 0> 354.4
GaAs (mp-2534) <1 1 0> <1 0 -1> 183.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 371.2
GaN (mp-804) <1 0 0> <1 0 0> 120.3
GaN (mp-804) <1 1 1> <0 1 1> 128.3
GaN (mp-804) <0 0 1> <0 1 0> 185.6
GaN (mp-804) <1 0 1> <0 1 0> 151.9
GaN (mp-804) <1 1 0> <1 1 0> 312.4
SiO2 (mp-6930) <1 1 0> <0 1 0> 337.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 353.5
SiO2 (mp-6930) <1 0 0> <1 1 0> 187.5
SiO2 (mp-6930) <1 0 1> <0 1 0> 286.9
DyScO3 (mp-31120) <0 0 1> <0 1 0> 219.4
DyScO3 (mp-31120) <0 1 0> <0 1 0> 135.0
SiO2 (mp-6930) <1 1 1> <0 1 0> 320.6
InAs (mp-20305) <1 0 0> <0 1 0> 270.0
ZnSe (mp-1190) <1 1 0> <1 0 -1> 183.3
DyScO3 (mp-31120) <1 0 0> <0 1 0> 135.0
DyScO3 (mp-31120) <1 0 1> <0 1 0> 168.7
DyScO3 (mp-31120) <1 1 0> <0 1 0> 253.1
DyScO3 (mp-31120) <1 1 1> <0 0 1> 275.0
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 183.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 196.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 196.4
CdS (mp-672) <1 0 0> <1 1 -1> 253.5
CdS (mp-672) <1 0 1> <0 1 0> 219.4
LiF (mp-1138) <1 0 0> <0 0 1> 196.4
LiF (mp-1138) <1 1 0> <0 0 1> 117.8
LiF (mp-1138) <1 1 1> <0 0 1> 117.8
KTaO3 (mp-3614) <1 1 1> <0 1 0> 286.9
Te2W (mp-22693) <0 0 1> <0 1 0> 151.9
Te2W (mp-22693) <0 1 0> <0 0 1> 157.1
Te2W (mp-22693) <0 1 1> <0 1 0> 168.7
CdS (mp-672) <0 0 1> <0 1 1> 299.3
CdS (mp-672) <1 1 0> <1 1 1> 248.8
YVO4 (mp-19133) <0 0 1> <1 1 1> 248.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 275.0
Te2W (mp-22693) <1 1 1> <0 1 0> 219.4
Te2Mo (mp-602) <1 0 0> <0 1 0> 219.4
YVO4 (mp-19133) <1 0 0> <1 0 0> 180.5
TePb (mp-19717) <1 0 0> <0 1 0> 303.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
352 105 129 0 -9 0
105 263 141 0 15 0
129 141 278 0 -15 0
0 0 0 77 0 3
-9 15 -15 0 108 0
0 0 0 3 0 72
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.8 -1.2 0 0.2 0
-0.8 5.5 -2.5 0 -1.2 0
-1.2 -2.5 5.5 0 1 0
0 0 0 13 0 -0.5
0.2 -1.2 1 0 9.6 0
0 0 0 -0.5 0 13.9
Shear Modulus GV
86 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
181 GPa
Shear Modulus GVRH
83 GPa
Bulk Modulus KVRH
182 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.30

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -7.411 9.835 11.327 5.106
pack_evans_james -7.411 9.835 1.256 3.038
vinet -7.412 9.830 11.486 4.634
tait -7.411 9.829 1.271 5.163
birch_euler -7.411 9.834 1.419 0.044
pourier_tarantola -7.412 9.829 0.215 2.081
birch_lagrange -7.418 9.832 0.794 5.809
murnaghan -7.410 9.844 1.229 2.925
Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiZnBiO5 (mvc-7457) 0.5935 0.081 4
MgTaBiO5 (mvc-7416) 0.5440 0.068 4
ZnSnBiO5 (mvc-9022) 0.5704 0.124 4
Ca2Nb2SnO8 (mvc-81) 0.6146 0.092 4
CoSb2Br2O3 (mp-561493) 0.6107 0.000 4
TaSe2 (mp-542621) 0.6623 0.614 2
Cr3N4 (mp-1015065) 0.7356 0.239 2
Bi2O3 (mp-37036) 0.6075 0.090 2
Si3N4 (mp-568867) 0.6434 0.707 2
V2O3 (mp-776688) 0.4147 0.098 2
LaMoN3 (mp-989534) 0.5872 0.023 3
LaWN3 (mp-989646) 0.5822 0.016 3
Li7(CoO3)2 (mp-764768) 0.5741 0.078 3
Cu3WO6 (mp-565259) 0.5280 0.087 3
Li2Hf2O5 (mp-770743) 0.5850 0.096 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al O
Final Energy/Atom
-7.3924 eV
Corrected Energy
-156.2762 eV
-156.2762 eV = -147.8487 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by
User remarks:
  • supplementary compounds from MIT matgen database

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)