SrCaI4
This compound is a mixed-metal iodide typically utilized in materials science research. It is primarily studied for its potential properties in optical applications and as a precursor for specialized crystalline materials.
CaISr
Overview
Key Properties
Cross-validated computational properties for SrCaI4, aggregated across 3 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.
2.78–4.00 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.
0.000 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.
51
3 databases, 8 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for SrCaI4, 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/m (No. 10) | monoclinic | 3.80 | 0.0000 | -3.562 | 3.83 |
| P21/c (No. 14) | monoclinic | 4.00 | 0.0295 | -3.532 | 3.86 |
| Cmmm (No. 65) | orthorhombic | 3.49 | 0.0351 | -3.527 | 3.78 |
| Imma (No. 74) | orthorhombic | 3.55 | 0.0364 | -3.525 | 3.76 |
| Pbcn (No. 60) | orthorhombic | 3.82 | 0.0457 | -3.516 | 3.92 |
| P21/c (No. 14) | monoclinic | 3.91 | 0.0618 | -3.500 | 3.66 |
| P21/c (No. 14) | monoclinic | 3.62 | 0.0760 | -3.486 | 4.16 |
| P21/c (No. 14) | monoclinic | 3.38 | 0.0866 | -3.475 | 3.82 |
| C2/c (No. 15) | monoclinic | 2.78 | 0.0884 | -3.473 | 4.39 |
| I41/a (No. 88) | tetragonal | 3.71 | 0.0907 | -3.471 | 3.99 |
| P21/c (No. 14) | monoclinic | 3.35 | 0.0912 | -3.471 | 3.82 |
| C2/m (No. 12) | monoclinic | 3.17 | 0.0949 | -3.467 | 3.35 |
Uses
Applications
Where SrCaI4 is used.
Scintillation material researchSolid-state chemistry researchOptical crystal development
Reference
Frequently Asked Questions
Common questions about SrCaI4, answered from cross-validated data.
What is SrCaI4?
This compound is a mixed-metal iodide typically utilized in materials science research. It is primarily studied for its potential properties in optical applications and as a precursor for specialized crystalline materials.
More questions
What is SrCaI4 used for?
SrCaI4 is used in scintillation material research, solid-state chemistry research, and optical crystal development.
What is the band gap of SrCaI4?
SrCaI4 has a DFT-computed band gap of 2.78–4.00 eV across 51 reported structures.
Is SrCaI4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.00 eV it is an insulator / wide-band-gap material.
Is SrCaI4 thermodynamically stable?
Yes — SrCaI4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SrCaI4?
The lowest-energy reported polymorph of SrCaI4 is monoclinic symmetry, space group P2/m (No. 10).
What is the density of SrCaI4?
The computed density of the ground-state structure of SrCaI4 is 3.83 g/cm³.
How many polymorphs of SrCaI4 are known?
51 structures of SrCaI4 are reported across 3 databases, spanning 8 distinct space groups.
What elements does SrCaI4 contain?
SrCaI4 contains Ca, I, and Sr (3 elements).
Where does the data for SrCaI4 come from?
SrCaI4 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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