material

AlHO2

ID:

mp-625055

DOI:

10.17188/1278290


Tags: Boehmite Aluminum oxide hydroxide - gamma Aluminium oxide hydroxide

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
-2.647 eV

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

Energy Above Hull / Atom
0.049 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
2.92 g/cm3

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

Decomposes To
AlHO2
Band Gap
4.663 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/m [11]
Hall
-P 2yb
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]
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.003 55.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.011 119.1
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.012 84.7
TiO2 (mp-390) <1 1 0> <1 1 0> 0.012 209.6
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.013 214.4
YAlO3 (mp-3792) <0 1 0> <1 0 -1> 0.014 194.9
ZnO (mp-2133) <1 1 1> <0 1 0> 0.014 127.0
BN (mp-984) <0 0 1> <1 0 -1> 0.018 48.7
C (mp-48) <0 0 1> <1 0 -1> 0.019 73.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 -1> 0.021 194.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.023 163.2
Te2W (mp-22693) <0 1 1> <1 1 1> 0.024 233.3
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.025 251.6
SiC (mp-8062) <1 1 1> <0 1 0> 0.026 199.5
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.028 251.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.030 54.4
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.032 209.6
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.035 253.9
InP (mp-20351) <1 0 0> <1 0 1> 0.039 139.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.041 119.1
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.044 131.4
GaN (mp-804) <1 0 0> <1 0 0> 0.046 166.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 1> 0.046 111.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.048 166.8
C (mp-48) <1 0 1> <1 0 0> 0.048 119.1
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.050 163.2
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.052 217.7
InSb (mp-20012) <1 1 1> <0 1 0> 0.053 308.3
GdScO3 (mp-5690) <1 1 1> <0 1 1> 0.053 211.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.054 190.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.054 166.8
CdTe (mp-406) <1 1 1> <0 1 0> 0.055 308.3
CdS (mp-672) <1 0 1> <1 0 0> 0.055 262.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.056 169.5
WSe2 (mp-1821) <1 0 0> <1 0 1> 0.057 251.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.062 166.8
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.062 166.6
SiC (mp-11714) <1 0 0> <0 1 0> 0.066 127.0
TeO2 (mp-2125) <1 0 1> <0 1 1> 0.069 233.1
Te2W (mp-22693) <0 0 1> <0 1 0> 0.071 90.7
Ni (mp-23) <1 0 0> <1 0 1> 0.071 111.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.071 87.6
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.072 251.6
InAs (mp-20305) <1 1 1> <1 0 -1> 0.074 194.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.075 47.6
AlN (mp-661) <1 0 1> <1 0 0> 0.075 71.5
Ni (mp-23) <1 1 0> <0 1 1> 0.077 105.9
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.079 251.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.080 127.0
ZnTe (mp-2176) <1 1 1> <1 0 -1> 0.083 194.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
76 34 11 0 -6 0
34 241 77 0 -2 0
11 77 315 0 -3 0
0 0 0 123 0 -1
-6 -2 -3 0 2 0
0 0 0 -1 0 41
Compliance Tensor Sij (10-12Pa-1)
17.8 -2.2 0.3 0 46.5 0
-2.2 4.8 -1.1 0 -2.2 0
0.3 -1.1 3.5 0 3.8 0
0 0 0 8.1 0 0.1
46.5 -2.2 3.8 0 585.8 0
0 0 0 0.1 0 24.4
Shear Modulus GV
67 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
50 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
40.10
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Al H O
Final Energy/Atom
-6.5107 eV
Corrected Energy
-54.8951 eV
-54.8951 eV = -52.0859 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 93728
  • 93729
  • 93730
  • 93731
  • 100390
  • 15696

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)