material
Al(HO)3
ID:
mp-555462
DOI:
10.17188/1268814
Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-2.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 eVThe 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAlHO2 + H2O |
Band Gap5.060 eVIn 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. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Band Structure
Density of States
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
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 224.1 |
| AlN (mp-661) | <0 0 1> | <0 1 0> | 175.8 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 140.6 |
| AlN (mp-661) | <1 0 1> | <1 -1 1> | 264.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 188.7 |
| AlN (mp-661) | <1 1 1> | <1 0 1> | 200.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 281.3 |
| CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 314.4 |
| GaAs (mp-2534) | <1 1 0> | <1 1 1> | 336.1 |
| GaAs (mp-2534) | <1 1 1> | <0 1 0> | 281.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 200.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 264.7 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 251.1 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 157.2 |
| GaN (mp-804) | <1 0 1> | <0 1 -1> | 98.6 |
| GaN (mp-804) | <1 1 0> | <0 1 -1> | 246.6 |
| GaN (mp-804) | <1 1 1> | <0 1 -1> | 148.0 |
| SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 175.8 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 197.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 105.0 |
| SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 263.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 200.9 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.0 |
| DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 224.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 301.4 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 336.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 219.7 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 251.1 |
| InAs (mp-20305) | <1 0 0> | <0 1 1> | 224.6 |
| InAs (mp-20305) | <1 1 0> | <1 -1 1> | 264.7 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 336.1 |
| ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 281.3 |
| KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 239.3 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.9 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 200.9 |
| CdS (mp-672) | <0 0 1> | <1 1 -1> | 263.7 |
| CdS (mp-672) | <1 0 0> | <1 -1 1> | 198.5 |
| CdS (mp-672) | <1 0 1> | <0 1 -1> | 98.6 |
| CdS (mp-672) | <1 1 0> | <1 1 0> | 52.5 |
| CdS (mp-672) | <1 1 1> | <1 1 -1> | 263.7 |
| LiF (mp-1138) | <1 0 0> | <1 1 1> | 280.1 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.9 |
| LiF (mp-1138) | <1 1 1> | <1 0 1> | 200.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 150.7 |
| Te2W (mp-22693) | <0 1 0> | <1 0 0> | 219.7 |
| Te2W (mp-22693) | <1 0 1> | <1 0 1> | 100.5 |
| Te2W (mp-22693) | <1 1 1> | <1 0 0> | 219.7 |
| YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 269.5 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 220.1 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 251.1 |
Elasticity
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Cd2H3ClO3 (mp-24015) | 0.7213 | 0.000 | 4 |
| Lu(HO)3 (mp-756273) | 0.4265 | 0.059 | 3 |
| Al(HO)3 (mp-27540) | 0.4483 | 0.017 | 3 |
| Al(HO)3 (mp-626470) | 0.4853 | 0.023 | 3 |
| Al(HO)3 (mp-626496) | 0.5030 | 0.024 | 3 |
| Tm(HO)3 (mp-754355) | 0.4285 | 0.056 | 3 |
| H6PbCI3N (mp-977013) | 0.7451 | 0.044 | 5 |
| H6PbCI3N (mp-995227) | 0.7283 | 0.040 | 5 |
| H6PbCI3N (mp-995214) | 0.7479 | 0.040 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Al H O |
Final Energy/Atom-5.8368 eV |
Corrected Energy-171.8591 eV
-171.8591 eV = -163.4316 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 164050
Submitted by
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)