BaClF

BaClF is a thermodynamically stable, wide-band-gap insulating compound that exists in several structural forms.

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

About BaClF

BaClF is a thermodynamically stable inorganic compound that exhibits wide-band-gap insulating behavior. Its structural integrity is confirmed by its position on the convex hull, making it a robust candidate for research in materials science.

Due to its electronic characteristics, this material is of interest for specialized applications where insulating properties are paramount. With multiple documented structural variations, it remains a subject of significant interest for researchers investigating halide-based systems.

At a glance

Key Properties

Cross-validated computational properties for BaClF, aggregated across 4 databases.

Band Gap

5.43 eV
Range across DFT structures

Energy Above Hull

0.000 eV/atom
Best (lowest) across sources

Stability

On hull (stable)
2 DFT sources

Structures

8
4 databases, 7 space groups
Validation

Cross-Source DFT Agreement

How well independent DFT databases agree on the thermodynamics of BaClF. 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 BaClF is used.

Optical materials researchInsulating layer developmentSolid-state chemistry studies
Reference

Frequently Asked Questions

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

What is BaClF?

BaClF is a thermodynamically stable, wide-band-gap insulating compound that exists in several structural forms.

More questions
What is BaClF used for?
BaClF is used in optical materials research, insulating layer development, and solid-state chemistry studies.
What is the band gap of BaClF?
BaClF has a DFT-computed band gap of 5.43 eV across 8 reported structures.
Is BaClF a metal, semiconductor, or insulator?
With a wide band gap up to 5.43 eV it is an insulator / wide-band-gap material.
Is BaClF thermodynamically stable?
Yes — BaClF sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
How many polymorphs of BaClF are known?
8 structures of BaClF are reported across 4 databases, spanning 7 distinct space groups.
What elements does BaClF contain?
BaClF contains Ba, Cl, and F (3 elements).
Where does the data for BaClF come from?
BaClF data is cross-referenced from latticegraph.
Comparison

How It Compares

As a distinct halide compound, BaClF serves as a foundational example of stable, wide-gap insulating materials within its chemical family, providing a benchmark for structural diversity in complex barium-based halides.

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

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