material

AlHO2

ID:

mp-23807

DOI:

10.17188/1199743


Tags: Aluminium oxide hydroxide - delta Aluminum 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
Unknown
Formation Energy / Atom
-2.663 eV

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

Energy Above Hull / Atom
0.033 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
3.42 g/cm3

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

Decomposes To
AlHO2
Band Gap
5.657 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
Pmn21 [31]
Hall
P 2ac 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]
ZnO (mp-2133) <1 1 1> <1 0 1> 0.004 94.9
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.008 203.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.016 48.8
Al (mp-134) <1 0 0> <0 0 1> 0.017 48.8
GaSe (mp-1943) <1 0 0> <1 1 0> 0.018 269.4
C (mp-48) <1 1 1> <0 0 1> 0.021 134.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.021 122.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.027 122.0
GaN (mp-804) <0 0 1> <1 0 1> 0.027 71.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.031 73.2
MoS2 (mp-1434) <1 1 0> <1 0 1> 0.031 118.6
WS2 (mp-224) <1 1 0> <1 0 1> 0.032 237.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.037 71.1
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.037 71.1
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.043 136.5
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.045 136.8
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.047 204.7
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.053 232.0
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.055 268.4
Ni (mp-23) <1 1 0> <0 1 0> 0.058 122.8
WS2 (mp-224) <1 0 0> <0 1 1> 0.061 91.5
Te2W (mp-22693) <0 1 0> <1 0 0> 0.065 162.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.066 101.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.069 36.6
Te2W (mp-22693) <1 0 1> <0 1 1> 0.070 201.4
LiF (mp-1138) <1 1 0> <0 1 0> 0.071 163.8
Cu (mp-30) <1 0 0> <0 0 1> 0.074 158.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.074 73.2
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.074 166.0
Mg (mp-153) <0 0 1> <1 0 1> 0.076 71.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.080 122.5
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.080 191.1
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.085 82.1
Mg (mp-153) <1 0 1> <0 1 0> 0.086 150.1
Cu (mp-30) <1 1 0> <1 1 0> 0.087 73.5
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.092 136.5
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.093 85.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.094 97.6
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.097 91.5
TiO2 (mp-390) <1 1 1> <1 1 0> 0.098 220.4
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.106 204.7
Te2W (mp-22693) <1 1 0> <1 1 0> 0.109 220.4
PbS (mp-21276) <1 1 0> <0 1 0> 0.111 204.7
NaCl (mp-22862) <1 1 0> <0 1 0> 0.111 136.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.112 268.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.118 220.4
Al (mp-134) <1 1 0> <0 1 0> 0.118 163.8
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.125 256.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.132 97.6
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.134 94.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
310 31 69 0 0 0
31 317 95 0 0 0
69 95 400 0 0 0
0 0 0 122 0 0
0 0 0 0 120 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.2 -0.5 0 0 0
-0.2 3.4 -0.8 0 0 0
-0.5 -0.8 2.8 0 0 0
0 0 0 8.2 0 0
0 0 0 0 8.4 0
0 0 0 0 0 6.7
Shear Modulus GV
134 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
155 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.17

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.32641 0.00000
0.00000 0.00000 0.00000 -1.18749 0.00000 0.00000
0.10618 -1.60296 -1.83692 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
1.83735 C/m2
Crystallographic Direction vmax
0.00000
0.16667
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: H O Al
Final Energy/Atom
-6.5263 eV
Corrected Energy
-55.0196 eV
-55.0196 eV = -52.2105 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 91944
  • 240375
  • 166331
  • 166332
  • 166333
  • 166334
  • 166335
Submitted by
User remarks:
  • origin unknown

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)