BaH4O3
BaH4O3 is a thermodynamically stable, insulating inorganic compound that exhibits multiple structural forms.
About BaH4O3
BaH4O3 is a distinct inorganic compound characterized by its insulating electronic nature and wide-band-gap profile. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration within its chemical system.
Its structural complexity is highlighted by the multiple reported configurations identified across various databases. This diversity in structural data underscores its significance for researchers investigating stable, wide-gap materials for specialized technical applications.
Key Properties
Cross-validated computational properties for BaH4O3, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaH4O3. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaH4O3, 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. |
|---|---|---|---|---|---|
| Pmc21 (No. 26) | orthorhombic | 4.26 | 0.0000 | -5.569 | 3.69 |
| P21/m (No. 11) | monoclinic | 3.93 | 0.0034 | -5.566 | 3.70 |
| P1 (No. 1) | triclinic | 3.98 | 0.0143 | -5.555 | 3.44 |
| P21 (No. 4) | monoclinic | 4.21 | 0.0204 | -5.549 | 3.52 |
| P-1 (No. 2) | — | — | — | — | — |
| Pmc21 (No. 26) | — | — | — | — | — |
| Pmc21 (No. 26) | — | — | — | — | — |
| P21/m (No. 11) | — | — | — | — | — |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 3.53 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 3.64 |
| Pmc21 (No. 26) | Orthorhombic | — | — | — | 3.57 |
| No. 0 | unknown | — | — | — | 0.61 |
Frequently Asked Questions
Common questions about BaH4O3, answered from cross-validated data.
What is BaH4O3?
BaH4O3 is a thermodynamically stable, insulating inorganic compound that exhibits multiple structural forms.
What is the band gap of BaH4O3?
Is BaH4O3 a metal, semiconductor, or insulator?
Is BaH4O3 thermodynamically stable?
What is the crystal structure of BaH4O3?
What is the density of BaH4O3?
How many polymorphs of BaH4O3 are known?
What elements does BaH4O3 contain?
Where does the data for BaH4O3 come from?
How It Compares
As a thermodynamically stable member of its chemical family, this compound serves as a foundational reference point for understanding the structural landscape of barium-based oxyhydrides. Its stability and insulating character distinguish it as a key subject for further exploration in solid-state chemistry.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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