BaC3H10NO9P3
BaC3H10NO9P3 is a complex barium-based hybrid material characterized by its insulating electronic properties and metastable structural nature.
About BaC3H10NO9P3
BaC3H10NO9P3 is a complex barium-containing compound that incorporates organic components within its structure. As a wide-band-gap insulator, it exhibits electrical properties typical of dielectric materials, making it a subject of interest for fundamental structural research.
Due to its position above the thermodynamic stability hull, this compound is considered metastable. Its existence across multiple reported structures highlights the diverse coordination environments possible for barium in hybrid organic-inorganic frameworks.
Key Properties
Cross-validated computational properties for BaC3H10NO9P3, 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 BaC3H10NO9P3. 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 BaC3H10NO9P3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 5.67 | 0.1116 | -6.371 | 2.51 |
| No. 0 | unknown | — | — | — | 1.32 |
| P-1 (No. 2) | — | — | — | — | — |
Frequently Asked Questions
Common questions about BaC3H10NO9P3, answered from cross-validated data.
What is BaC3H10NO9P3?
BaC3H10NO9P3 is a complex barium-based hybrid material characterized by its insulating electronic properties and metastable structural nature.
What is the band gap of BaC3H10NO9P3?
Is BaC3H10NO9P3 a metal, semiconductor, or insulator?
Is BaC3H10NO9P3 thermodynamically stable?
What is the crystal structure of BaC3H10NO9P3?
What is the density of BaC3H10NO9P3?
How many polymorphs of BaC3H10NO9P3 are known?
What elements does BaC3H10NO9P3 contain?
Where does the data for BaC3H10NO9P3 come from?
How It Compares
As an unclassified complex hybrid material, BaC3H10NO9P3 represents a unique structural arrangement within the broader landscape of barium-based phosphonates and related organic-inorganic frameworks.
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).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
Analyze BaC3H10NO9P3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →