material

AlHO2

ID:

mp-626902

DOI:

10.17188/1278847


Tags: Boehmite 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
-2.694 eV

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

Energy Above Hull / Atom
0.002 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
2.99 g/cm3

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

Decomposes To
AlHO2
Band Gap
5.143 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
Cmc21 [36]
Hall
C 2c 2
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]
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.001 137.8
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.007 223.8
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.015 174.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.019 229.6
Ni (mp-23) <1 0 0> <1 0 0> 0.020 183.7
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.021 285.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.024 229.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.026 71.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.027 229.6
LiF (mp-1138) <1 1 1> <0 1 0> 0.027 86.6
InAs (mp-20305) <1 1 0> <0 0 1> 0.027 107.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.030 229.6
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.034 107.1
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.036 86.6
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.036 86.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.039 229.6
BN (mp-984) <1 1 0> <0 1 0> 0.040 270.6
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.042 58.2
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.048 186.5
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.052 162.4
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.054 140.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.054 229.6
LiF (mp-1138) <1 0 0> <0 1 1> 0.055 149.2
Ge (mp-32) <1 1 0> <0 0 1> 0.055 142.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.056 107.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.059 313.9
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.065 313.9
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.067 261.1
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.075 71.4
SiC (mp-11714) <1 0 1> <0 1 1> 0.076 223.8
WSe2 (mp-1821) <1 1 0> <0 1 0> 0.077 86.6
LaF3 (mp-905) <1 1 1> <0 1 0> 0.078 205.7
C (mp-48) <1 0 0> <0 1 0> 0.085 173.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.085 107.1
YAlO3 (mp-3792) <1 1 1> <1 1 0> 0.086 188.7
GaN (mp-804) <0 0 1> <1 1 0> 0.091 141.5
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.091 249.0
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.093 140.7
InSb (mp-20012) <1 1 1> <1 0 1> 0.097 232.6
GaAs (mp-2534) <1 1 0> <0 0 1> 0.098 142.8
InSb (mp-20012) <1 1 0> <0 1 0> 0.100 249.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.100 275.5
CdTe (mp-406) <1 1 0> <0 1 0> 0.100 249.0
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.107 357.3
WS2 (mp-224) <0 0 1> <1 1 0> 0.110 141.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.111 141.5
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.111 174.5
CdTe (mp-406) <1 1 1> <1 0 1> 0.111 232.6
TiO2 (mp-390) <1 1 1> <1 0 0> 0.112 321.4
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.117 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 62 84 0 0 0
62 127 19 0 0 0
84 19 327 0 0 0
0 0 0 33 0 0
0 0 0 0 129 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.9 -1 0 0 0
-1.9 8.8 0 0 0 0
-1 0 3.3 0 0 0
0 0 0 30.4 0 0
0 0 0 0 7.8 0
0 0 0 0 0 9.8
Shear Modulus GV
91 GPa
Bulk Modulus KV
119 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
1.96
Poisson's Ratio
0.20

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.07758 0.00000
0.00000 0.00000 0.00000 1.41404 0.00000 0.00000
-0.17463 -0.63980 -0.42046 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.42046 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: Al H O
Final Energy/Atom
-6.5580 eV
Corrected Energy
-55.2732 eV
-55.2732 eV = -52.4641 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

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)