BaF3
This compound is an inorganic fluoride of barium. It is primarily studied in specialized research contexts involving high-energy physics and radiation detection materials.
BaF
Overview
Key Properties
Cross-validated computational properties for BaF3, 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.
0.58–1.40 eV
Range across DFT structures
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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
57
5 databases, 12 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaF3. 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 BaF3, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 0.79 | 0.0000 | -5.108 | 4.49 |
| Pmmn (No. 59) | orthorhombic | 0.58 | 0.0008 | -12.048 | 4.79 |
| P21/m (No. 11) | monoclinic | 1.40 | 0.0009 | -12.048 | 4.79 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0612 | -5.047 | 5.24 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.16 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.20 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.24 |
| P1 (No. 1) | Triclinic | — | — | — | 4.24 |
| P1 (No. 1) | Triclinic | — | — | — | 4.34 |
| Pm (No. 6) | Monoclinic | — | — | — | 3.13 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.24 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.14 |
Uses
Applications
Where BaF3 is used.
scintillation detectorsradiation research
Reference
Frequently Asked Questions
Common questions about BaF3, answered from cross-validated data.
What is BaF3?
This compound is an inorganic fluoride of barium. It is primarily studied in specialized research contexts involving high-energy physics and radiation detection materials.
More questions
What is BaF3 used for?
BaF3 is used in scintillation detectors and radiation research.
What is the band gap of BaF3?
BaF3 has a DFT-computed band gap of 0.58–1.40 eV across 57 reported structures.
Is BaF3 a metal, semiconductor, or insulator?
With a band gap up to 1.40 eV it is a semiconductor.
Is BaF3 thermodynamically stable?
Yes — BaF3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaF3?
The lowest-energy reported polymorph of BaF3 is monoclinic symmetry, space group P21/m (No. 11).
What is the density of BaF3?
The computed density of the ground-state structure of BaF3 is 4.49 g/cm³.
How many polymorphs of BaF3 are known?
57 structures of BaF3 are reported across 5 databases, spanning 12 distinct space groups.
What elements does BaF3 contain?
BaF3 contains Ba and F (2 elements).
Where does the data for BaF3 come from?
BaF3 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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