CaClF

CaClF is a stable, insulating ternary compound composed of calcium, chlorine, and fluorine.

CaClF
Crystal structure of CaClF
Ground-state structure · Materials Project
Overview

About CaClF

CaClF is a distinct ternary inorganic compound characterized by its insulating electronic nature. As a thermodynamically stable material residing on the convex hull, it exhibits a robust structural framework that has been documented across multiple independent crystallographic databases.

Its significance lies in its well-defined composition and structural consistency, making it a reliable subject for fundamental materials science studies. Researchers utilize this compound to explore the interplay between alkaline earth metals and halides in complex lattice environments.

At a glance

Key Properties

Cross-validated computational properties for CaClF, aggregated across 5 databases.

Band Gap

5.67 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
3 DFT sources

Structures

17
5 databases, 8 space groups
Validation

Cross-Source DFT Agreement

How well independent DFT databases agree on the thermodynamics of CaClF. Tight agreement means computed properties can be trusted without re-running calculations.

Agreement Score

1.00 / 1.00
Trust tier: medium

Hull Spread

0.000 eV
EAH spread across sources

Sources Compared

2
jarvis, materials_project

Space Group Consensus

All match
Uses

Applications

Where CaClF is used.

Fundamental materials researchCrystallographic studiesSolid-state chemistry modeling
Reference

Frequently Asked Questions

Common questions about CaClF, answered from cross-validated data.

What is CaClF?

CaClF is a stable, insulating ternary compound composed of calcium, chlorine, and fluorine.

More questions
What is CaClF used for?
CaClF is used in fundamental materials research, crystallographic studies, and solid-state chemistry modeling.
What is the band gap of CaClF?
CaClF has a DFT-computed band gap of 5.67 eV across 17 reported structures.
Is CaClF a metal, semiconductor, or insulator?
With a wide band gap up to 5.67 eV it is an insulator / wide-band-gap material.
Is CaClF thermodynamically stable?
Yes — CaClF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of CaClF are known?
17 structures of CaClF are reported across 5 databases, spanning 8 distinct space groups.
What elements does CaClF contain?
CaClF contains Ca, Cl, and F (3 elements).
Where does the data for CaClF come from?
CaClF data is cross-referenced from latticegraph.
Comparison

How It Compares

As a unique ternary halide, CaClF serves as a foundational example of structural stability within its specific chemical grouping, providing a baseline for understanding how calcium coordinates with mixed anionic species.

Data sources & attribution
  • latticegraph — Lattice Graph Materials Intelligence Platform

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