AlHO2
Boehmite · Aluminum oxide hydroxide, gamma-AlO(OH)
Boehmite is a crystalline aluminum oxide hydroxide mineral that serves as a primary component of bauxite ore. It is widely utilized in industrial processes due to its structural properties and its role as a precursor for various aluminum-based materials.
AlHO
Overview
Key Properties
Cross-validated computational properties for Boehmite, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.11–5.91 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.000 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
4 databases, 18 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AlHO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for AlHO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 5.55 | 0.0000 | -6.912 | 3.41 |
| Cmc21 (No. 36) | orthorhombic | 5.14 | 0.0074 | -6.905 | 3.15 |
| Pnma (No. 62) | orthorhombic | 5.50 | 0.0107 | -6.901 | 3.42 |
| Pnma (No. 62) | orthorhombic | 4.83 | 0.0340 | -6.878 | 2.99 |
| Pmn21 (No. 31) | orthorhombic | 5.66 | 0.0417 | -6.870 | 3.42 |
| Pnnm (No. 58) | orthorhombic | 5.91 | 0.0514 | -6.861 | 3.51 |
| P21/m (No. 11) | monoclinic | 4.66 | 0.0557 | -6.856 | 2.92 |
| P1 (No. 1) | triclinic | 4.41 | 0.1750 | -6.737 | 2.74 |
| Pmc21 (No. 26) | orthorhombic | 4.72 | 0.2304 | -6.682 | 3.42 |
| P21 (No. 4) | monoclinic | 0.11 | 3.0354 | -3.877 | 0.31 |
| No. 0 | unknown | — | — | — | 0.87 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.46 |
Uses
Applications
Where Boehmite is used.
Catalyst supportFlame retardant additiveCeramic precursorWater treatmentPaper coating
Reference
Frequently Asked Questions
Common questions about Boehmite, answered from cross-validated data.
What is AlHO2?
Boehmite is a crystalline aluminum oxide hydroxide mineral that serves as a primary component of bauxite ore. It is widely utilized in industrial processes due to its structural properties and its role as a precursor for various aluminum-based materials.
More questions
What is AlHO2 used for?
Boehmite (AlHO2) is used in catalyst support, flame retardant additive, ceramic precursor, water treatment, and paper coating.
What is the band gap of AlHO2?
Boehmite (AlHO2) has a DFT-computed band gap of 0.11–5.91 eV across 75 reported structures.
Is AlHO2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.91 eV it is an insulator / wide-band-gap material.
Is AlHO2 thermodynamically stable?
Yes — Boehmite (AlHO2) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlHO2?
The lowest-energy reported polymorph of Boehmite (AlHO2) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of AlHO2?
The computed density of the ground-state structure of Boehmite (AlHO2) is 3.41 g/cm³.
How many polymorphs of AlHO2 are known?
75 structures of AlHO2 are reported across 4 databases, spanning 18 distinct space groups.
What elements does AlHO2 contain?
Boehmite (AlHO2) contains Al, H, and O (3 elements).
Where does the data for AlHO2 come from?
AlHO2 data is cross-referenced from materials_project, cod, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
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