Ba3CaO4
Barium calcium oxide is a complex oxide material often studied for its structural properties and potential roles in advanced ceramic research. It is primarily utilized in laboratory settings to investigate phase relationships and material stability within alkaline earth metal oxide systems.
Key Properties
Cross-validated computational properties for Ba3CaO4, 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 Ba3CaO4, 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 | 2.11 | 0.1279 | -6.261 | 5.21 |
| — | — | — | — | — | 5.23 |
| Pm-3m (No. 221) | Cubic | — | — | — | 5.21 |
| Pm-3m (No. 221) | Cubic | — | — | — | 5.52 |
| Pm-3m (No. 221) | Cubic | — | — | — | 5.42 |
| Pm-3m (No. 221) | — | — | — | — | — |
| — | — | — | — | — | 5.23 |
| — | — | — | — | — | 5.23 |
| — | — | — | — | — | 5.23 |
Applications
Where Ba3CaO4 is used.
Frequently Asked Questions
Common questions about Ba3CaO4, answered from cross-validated data.
What is Ba3CaO4?
Barium calcium oxide is a complex oxide material often studied for its structural properties and potential roles in advanced ceramic research. It is primarily utilized in laboratory settings to investigate phase relationships and material stability within alkaline earth metal oxide systems.
What is Ba3CaO4 used for?
What is the band gap of Ba3CaO4?
Is Ba3CaO4 a metal, semiconductor, or insulator?
Is Ba3CaO4 thermodynamically stable?
What is the crystal structure of Ba3CaO4?
What is the density of Ba3CaO4?
How many polymorphs of Ba3CaO4 are known?
What elements does Ba3CaO4 contain?
Where does the data for Ba3CaO4 come from?
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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