material

AlHO2

ID:

mp-625055

DOI:

10.17188/1278290


Material Details

Final Magnetic Moment
-0.001 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

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgClO2 (mp-997017) 0.6405 0.190 3
GaHO2 (mp-859127) 0.5907 0.066 3
FeHO2 (mp-626512) 0.2154 0.063 3
Mn2HO4 (mp-1003920) 0.6373 0.014 3
AlHO2 (mp-625420) 0.4730 0.028 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
None
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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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)