material

Al2O

ID:

mp-8022

DOI:

10.17188/1282208

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
-0.004 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
-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%)

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]
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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LuNiBi (mp-30457) 0.0000 0.000 3
LuSnAu (mp-5177) 0.0000 0.000 3
MgSnAu (mp-5549) 0.0000 0.000 3
VFeSb (mp-10756) 0.0000 0.454 3
HfSnPt (mp-20889) 0.0000 0.493 3
DyH2 (mp-24151) 0.0000 0.000 2
PbF2 (mp-315) 0.0000 0.000 2
CaF2 (mp-2741) 0.0000 0.000 2
YH2 (mp-24650) 0.0000 0.000 2
TaH2 (mp-24723) 0.0000 0.000 2
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
None
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
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium(I) oxide

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)