BaCaI4
This compound is a complex metal halide consisting of barium, calcium, and iodine. It is primarily utilized in advanced materials research, particularly in the development of specialized optical components and scintillation detectors.
BaCaI
Overview
Key Properties
Cross-validated computational properties for BaCaI4, 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.
2.71–4.00 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.
0.028 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.
Metastable
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
75
4 databases, 16 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaCaI4, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 3.79 | 0.0275 | -3.615 | 4.20 |
| P2/m (No. 10) | monoclinic | 3.42 | 0.0290 | -3.614 | 3.79 |
| Imma (No. 74) | orthorhombic | 3.39 | 0.0513 | -3.591 | 3.76 |
| Cm (No. 8) | monoclinic | 3.27 | 0.0518 | -3.591 | 3.73 |
| Pnma (No. 62) | orthorhombic | 3.27 | 0.0519 | -3.591 | 3.73 |
| Pbcn (No. 60) | orthorhombic | 3.72 | 0.0611 | -3.582 | 3.96 |
| Pbcm (No. 57) | orthorhombic | 3.33 | 0.0643 | -3.578 | 4.35 |
| I41/a (No. 88) | tetragonal | 4.00 | 0.0664 | -3.576 | 3.99 |
| P21/c (No. 14) | monoclinic | 3.46 | 0.0689 | -3.574 | 3.80 |
| C2/c (No. 15) | monoclinic | 2.93 | 0.0690 | -3.574 | 4.44 |
| P21/c (No. 14) | monoclinic | 3.65 | 0.0692 | -3.573 | 3.83 |
| Cmc21 (No. 36) | orthorhombic | 3.69 | 0.0779 | -3.565 | 4.08 |
Uses
Applications
Where BaCaI4 is used.
Scintillation detectorsOptical materials researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about BaCaI4, answered from cross-validated data.
What is BaCaI4?
This compound is a complex metal halide consisting of barium, calcium, and iodine. It is primarily utilized in advanced materials research, particularly in the development of specialized optical components and scintillation detectors.
More questions
What is BaCaI4 used for?
BaCaI4 is used in scintillation detectors, optical materials research, and solid-state chemistry studies.
What is the band gap of BaCaI4?
BaCaI4 has a DFT-computed band gap of 2.71–4.00 eV across 75 reported structures.
Is BaCaI4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.00 eV it is an insulator / wide-band-gap material.
Is BaCaI4 thermodynamically stable?
BaCaI4 has a lowest energy above hull of 0.028 eV/atom (metastable).
What is the crystal structure of BaCaI4?
The lowest-energy reported polymorph of BaCaI4 is monoclinic symmetry, space group P2/c (No. 13).
What is the density of BaCaI4?
The computed density of the ground-state structure of BaCaI4 is 4.20 g/cm³.
How many polymorphs of BaCaI4 are known?
75 structures of BaCaI4 are reported across 4 databases, spanning 16 distinct space groups.
What elements does BaCaI4 contain?
BaCaI4 contains Ba, Ca, and I (3 elements).
Where does the data for BaCaI4 come from?
BaCaI4 data is cross-referenced from materials_project, jarvis, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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