CaMg2
CaMg2 is a thermodynamically stable, semiconducting intermetallic compound known for its diverse structural configurations.
About CaMg2
CaMg2 is a thermodynamically stable intermetallic compound that sits firmly on the convex hull, indicating robust structural integrity. As a semiconducting material, it represents a specialized electronic profile within its chemical system, drawing significant interest for its potential in solid-state applications.
The compound is characterized by a high degree of structural diversity, with numerous reported configurations documented across material databases. This extensive structural data makes it a focal point for researchers investigating the relationship between atomic arrangement and electronic behavior in calcium-magnesium systems.
Key Properties
Cross-validated computational properties for CaMg2, aggregated across 5 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 CaMg2. 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 CaMg2, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 0.00 | 0.0000 | -5.243 | 1.74 |
| — | — | 0.00 | 0.0000 | -0.126 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -0.142 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0012 | -5.242 | 1.74 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0015 | -0.140 | — |
| — | — | 0.00 | 0.0022 | -0.124 | — |
| — | — | 0.00 | 0.0030 | -0.123 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0633 | -5.180 | 1.74 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0668 | -5.176 | 1.75 |
| — | — | 0.00 | 0.0672 | -0.059 | — |
| — | — | 0.00 | 0.0677 | -0.058 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0736 | -5.170 | 1.75 |
Applications
Where CaMg2 is used.
Patent Landscape
1 patent reference CaMg2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10202279 | CaMg2-based alloy hydride material for hydrolysis production of hydrogen, preparation method therefor and use | — | — |
Frequently Asked Questions
Common questions about CaMg2, answered from cross-validated data.
What is CaMg2?
CaMg2 is a thermodynamically stable, semiconducting intermetallic compound known for its diverse structural configurations.
What is CaMg2 used for?
What is the band gap of CaMg2?
Is CaMg2 a metal, semiconductor, or insulator?
Is CaMg2 thermodynamically stable?
What is the crystal structure of CaMg2?
How many polymorphs of CaMg2 are known?
What elements does CaMg2 contain?
Where does the data for CaMg2 come from?
How It Compares
As a distinct intermetallic phase, CaMg2 serves as a foundational reference point for understanding the phase stability and electronic properties of calcium-magnesium alloys, providing a baseline for exploring how stoichiometry influences semiconducting behavior in this chemical family.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
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