K2ZrSi2O7
This compound is a complex silicate mineral belonging to the wadeite structural group. It is primarily studied for its potential as a host material in luminescent applications and as a precursor in the synthesis of advanced ceramic materials.
KOSiZr
Overview
Key Properties
Cross-validated computational properties for K2ZrSi2O7, 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.
0.88–4.52 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for K2ZrSi2O7, 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/c (No. 14) | monoclinic | 4.52 | 0.0000 | -7.878 | 3.19 |
| C2/m (No. 12) | monoclinic | 4.52 | 0.0022 | -7.875 | 3.18 |
| C2/m (No. 12) | monoclinic | 0.88 | 0.4408 | -7.437 | 3.06 |
| No. 0 | unknown | — | — | — | 0.82 |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where K2ZrSi2O7 is used.
Phosphor host materialsCeramic researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about K2ZrSi2O7, answered from cross-validated data.
What is K2ZrSi2O7?
This compound is a complex silicate mineral belonging to the wadeite structural group. It is primarily studied for its potential as a host material in luminescent applications and as a precursor in the synthesis of advanced ceramic materials.
More questions
What is K2ZrSi2O7 used for?
K2ZrSi2O7 is used in phosphor host materials, ceramic research, and solid-state chemistry studies.
What is the band gap of K2ZrSi2O7?
K2ZrSi2O7 has a DFT-computed band gap of 0.88–4.52 eV across 5 reported structures.
Is K2ZrSi2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 4.52 eV it is an insulator / wide-band-gap material.
Is K2ZrSi2O7 thermodynamically stable?
Yes — K2ZrSi2O7 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of K2ZrSi2O7?
The lowest-energy reported polymorph of K2ZrSi2O7 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of K2ZrSi2O7?
The computed density of the ground-state structure of K2ZrSi2O7 is 3.19 g/cm³.
How many polymorphs of K2ZrSi2O7 are known?
5 structures of K2ZrSi2O7 are reported across 3 databases, spanning 3 distinct space groups.
What elements does K2ZrSi2O7 contain?
K2ZrSi2O7 contains K, O, Si, and Zr (4 elements).
Where does the data for K2ZrSi2O7 come from?
K2ZrSi2O7 data is cross-referenced from materials_project, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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