CaTl
Calcium thallide is an intermetallic compound composed of calcium and thallium. It is primarily studied by researchers investigating the structural properties and phase behavior of binary metal alloys.
CaTl
Overview
Key Properties
Cross-validated computational properties for CaTl, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
32
4 databases, 9 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CaTl. 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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for CaTl, 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 | 0.00 | 0.0000 | -30.621 | 7.03 |
| No. 0 | unknown | — | — | — | 7.13 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.02 |
| Pm-3m (No. 221) | Cubic | — | — | — | 6.80 |
| P1 (No. 1) | Triclinic | — | — | — | 6.98 |
| Pm-3m (No. 221) | Cubic | — | — | — | 7.06 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.53 |
| Cm (No. 8) | Monoclinic | — | — | — | 5.82 |
| C2/m (No. 12) | Monoclinic | — | — | — | 4.53 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 5.18 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 6.56 |
Uses
Applications
Where CaTl is used.
Materials science researchFundamental crystallographic studies
Reference
Frequently Asked Questions
Common questions about CaTl, answered from cross-validated data.
What is CaTl?
Calcium thallide is an intermetallic compound composed of calcium and thallium. It is primarily studied by researchers investigating the structural properties and phase behavior of binary metal alloys.
More questions
What is CaTl used for?
CaTl is used in materials science research and fundamental crystallographic studies.
What is the band gap of CaTl?
CaTl is computed to be metallic (no band gap) in the reported DFT structures.
Is CaTl a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is CaTl thermodynamically stable?
Yes — CaTl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CaTl?
The lowest-energy reported polymorph of CaTl is cubic symmetry, space group Pm-3m (No. 221).
What is the density of CaTl?
The computed density of the ground-state structure of CaTl is 7.03 g/cm³.
How many polymorphs of CaTl are known?
32 structures of CaTl are reported across 4 databases, spanning 9 distinct space groups.
What elements does CaTl contain?
CaTl contains Ca and Tl (2 elements).
Where does the data for CaTl come from?
CaTl data is cross-referenced from materials_project, cod, jarvis, mpaloe.
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).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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