BaCa3O4
BaCa3O4 is a semiconducting barium-calcium oxide that exists in a metastable state and is primarily of interest for fundamental materials research.
About BaCa3O4
BaCa3O4 is an oxide compound composed of barium, calcium, and oxygen. As a semiconducting material, it represents a complex arrangement of alkaline earth metals that has been documented across multiple structural databases. Its electronic character suggests potential utility in specialized electronic or optoelectronic applications where specific band structures are required. Given its position above the thermodynamic hull, this compound is considered metastable under standard conditions. This status highlights the importance of precise synthesis techniques to stabilize its structure for experimental investigation and potential integration into functional devices.
Key Properties
Cross-validated computational properties for BaCa3O4, 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.
Reported Structures
Lowest-energy structures reported for BaCa3O4, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 2.34 | 0.1814 | -6.470 | 4.01 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.01 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.20 |
| Pm-3m (No. 221) | Cubic | — | — | — | 4.14 |
| — | — | — | — | — | 4.01 |
| Pm-3m (No. 221) | — | — | — | — | — |
Applications
Where BaCa3O4 is used.
Frequently Asked Questions
Common questions about BaCa3O4, answered from cross-validated data.
What is BaCa3O4?
BaCa3O4 is a semiconducting barium-calcium oxide that exists in a metastable state and is primarily of interest for fundamental materials research.
What is BaCa3O4 used for?
What is the band gap of BaCa3O4?
Is BaCa3O4 a metal, semiconductor, or insulator?
Is BaCa3O4 thermodynamically stable?
What is the crystal structure of BaCa3O4?
What is the density of BaCa3O4?
How many polymorphs of BaCa3O4 are known?
What elements does BaCa3O4 contain?
Where does the data for BaCa3O4 come from?
How It Compares
As a unique oxide phase within the barium-calcium-oxygen system, BaCa3O4 serves as a niche subject for structural study. While it lacks direct siblings in this specific dataset, it functions as an important example of how complex alkaline earth oxides can exhibit semiconducting behavior despite being thermodynamically challenging to synthesize.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
Analyze BaCa3O4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →