SbPO4
SbPO4 is a stable, wide-band-gap insulating compound composed of antimony, phosphorus, and oxygen.
About SbPO4
SbPO4 is a thermodynamically stable inorganic compound that exhibits the characteristics of a wide-band-gap insulator. Its position on the convex hull suggests a robust structural integrity, making it a subject of interest for researchers investigating stable phosphate-based materials. The compound is defined by its specific arrangement of antimony, phosphorus, and oxygen atoms, which contributes to its insulating electronic behavior.
Given its status as a stable phase with multiple documented structural variations, this material is significant for fundamental studies in solid-state chemistry. Its insulating nature and structural diversity allow it to serve as a platform for exploring electronic and optical properties in complex oxide systems.
Key Properties
Cross-validated computational properties for SbPO4, aggregated across 3 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 SbPO4. 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 SbPO4, 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. |
|---|---|---|---|---|---|
| — | — | 4.07 | 0.0000 | -2.204 | — |
| P21/m (No. 11) | monoclinic | 4.07 | 0.0000 | -1.983 | — |
| P21/m (No. 11) | monoclinic | 4.00 | 0.0000 | -7.244 | 4.37 |
| Pnma (No. 62) | orthorhombic | 3.95 | 0.0083 | -1.975 | — |
| — | — | 3.81 | 0.0299 | -2.174 | — |
| Pnma (No. 62) | orthorhombic | 3.34 | 0.0571 | -7.187 | 4.15 |
| — | — | 3.95 | 0.0864 | -2.118 | — |
| C2/c (No. 15) | monoclinic | 1.14 | 0.1851 | -7.059 | 3.65 |
| — | — | 0.56 | 0.7090 | -1.495 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.41 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.19 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.08 |
Applications
Where SbPO4 is used.
Frequently Asked Questions
Common questions about SbPO4, answered from cross-validated data.
What is SbPO4?
SbPO4 is a stable, wide-band-gap insulating compound composed of antimony, phosphorus, and oxygen.
What is SbPO4 used for?
What is the band gap of SbPO4?
Is SbPO4 a metal, semiconductor, or insulator?
Is SbPO4 thermodynamically stable?
What is the crystal structure of SbPO4?
How many polymorphs of SbPO4 are known?
What elements does SbPO4 contain?
Where does the data for SbPO4 come from?
How It Compares
As a thermodynamically stable phase, SbPO4 represents a well-defined point in the landscape of antimony-based phosphates. It serves as a foundational example of how these elements combine to form stable, wide-gap insulating frameworks, providing a baseline for understanding the structural stability of similar ternary oxide compounds.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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