material

Al2O

ID:

mp-8022

DOI:

10.17188/1282208

Warnings: [?]
  1. Volume change > 20.0%

Tags: Aluminium(I) oxide

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
-0.148 eV

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

Energy Above Hull / Atom
1.764 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
2.52 g/cm3

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

Decomposes To
Al2O3 + Al
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <1 0 0> <1 1 0> -1.065 320.7
Mg (mp-153) <1 1 0> <1 0 0> -0.880 259.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> -0.821 183.2
LiAlO2 (mp-3427) <1 0 1> <1 0 0> -0.730 129.6
NdGaO3 (mp-3196) <1 1 1> <1 1 0> -0.724 137.4
AlN (mp-661) <0 0 1> <1 1 0> -0.663 229.0
GaN (mp-804) <1 0 1> <1 1 0> -0.647 229.0
Te2W (mp-22693) <0 1 1> <1 0 0> -0.580 291.5
LiNbO3 (mp-3731) <1 0 0> <1 1 1> -0.496 224.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> -0.457 194.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> -0.440 162.0
NdGaO3 (mp-3196) <1 0 0> <1 0 0> -0.404 129.6
Mg (mp-153) <1 0 0> <1 1 0> -0.383 183.2
GaN (mp-804) <0 0 1> <1 0 0> -0.379 162.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> -0.378 129.6
CdS (mp-672) <0 0 1> <1 0 0> -0.373 323.9
TeO2 (mp-2125) <0 1 1> <1 0 0> -0.361 226.7
ZnO (mp-2133) <1 0 0> <1 0 0> -0.354 194.4
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> -0.342 323.9
WSe2 (mp-1821) <0 0 1> <1 0 0> -0.341 97.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> -0.341 97.2
LiGaO2 (mp-5854) <0 1 0> <1 1 0> -0.326 320.7
TeO2 (mp-2125) <0 1 0> <1 1 0> -0.326 137.4
NdGaO3 (mp-3196) <0 0 1> <1 1 0> -0.313 91.6
Te2Mo (mp-602) <0 0 1> <1 0 0> -0.309 356.3
WS2 (mp-224) <0 0 1> <1 0 0> -0.297 162.0
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.297 162.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> -0.268 259.1
WS2 (mp-224) <1 0 0> <1 1 1> -0.237 224.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> -0.232 129.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> -0.226 259.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> -0.212 129.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> -0.193 129.6
WS2 (mp-224) <1 1 1> <1 0 0> -0.171 162.0
TeO2 (mp-2125) <0 0 1> <1 0 0> -0.169 32.4
ZrO2 (mp-2858) <1 1 0> <1 1 0> -0.159 274.9
BN (mp-984) <1 0 0> <1 0 0> -0.158 97.2
CdS (mp-672) <1 0 1> <1 1 1> -0.146 224.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> -0.143 45.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> -0.131 224.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.126 226.7
C (mp-48) <0 0 1> <1 1 0> -0.119 183.2
TiO2 (mp-2657) <1 0 1> <1 1 1> -0.111 224.4
Mg (mp-153) <1 0 1> <1 1 0> -0.108 320.7
WSe2 (mp-1821) <1 1 0> <1 0 0> -0.095 259.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> -0.095 356.3
ZnO (mp-2133) <1 0 1> <1 1 1> -0.091 336.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> -0.087 45.8
CdS (mp-672) <1 1 1> <1 0 0> -0.084 259.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> -0.084 45.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-13 95 95 0 0 0
95 -13 95 0 0 0
95 95 -13 0 0 0
0 0 0 -76 0 0
0 0 0 0 -76 0
0 0 0 0 0 -76
Compliance Tensor Sij (10-12Pa-1)
-4.3 5 5 0 0 0
5 -4.3 5 0 0 0
5 5 -4.3 0 0 0
0 0 0 -13.2 0 0
0 0 0 0 -13.2 0
0 0 0 0 0 -13.2
Shear Modulus GV
-67 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
-65 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
-66 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.13
Poisson's Ratio
1.39

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YH2 (mp-24650) 0.0000 0.000 2
BaF2 (mp-1029) 0.0000 0.000 2
PbF2 (mp-315) 0.0000 0.000 2
ThO2 (mp-643) 0.0000 0.000 2
TaH2 (mp-24723) 0.0000 0.000 2
VCoSb (mp-4076) 0.0000 0.006 3
HfSnPt (mp-20889) 0.0000 0.492 3
ThSnPt (mp-19886) 0.0000 0.000 3
HoSnAu (mp-30390) 0.0000 0.000 3
TbPbAu (mp-30413) 0.0000 0.000 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
60
U Values
--
Pseudopotentials
VASP PAW: O Al
Final Energy/Atom
-4.0580 eV
Corrected Energy
-12.8763 eV
-12.8763 eV = -12.1740 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28919

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)