Na2ZrSi2O7
wadeite · sodium zirconium silicate
Wadeite is a rare cyclosilicate mineral that contains sodium, zirconium, and silicon. It is primarily studied for its structural properties and its occurrence in alkaline igneous rocks.
NaOSiZr
Overview
Key Properties
Cross-validated computational properties for wadeite, 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.
4.57 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, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Na2ZrSi2O7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.57 | 0.0000 | -7.873 | 3.24 |
| No. 0 | unknown | — | — | — | 1.67 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.24 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.46 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.34 |
Uses
Applications
Where wadeite is used.
geological researchmineralogical studiesmaterials science research
Reference
Frequently Asked Questions
Common questions about wadeite, answered from cross-validated data.
What is Na2ZrSi2O7?
Wadeite is a rare cyclosilicate mineral that contains sodium, zirconium, and silicon. It is primarily studied for its structural properties and its occurrence in alkaline igneous rocks.
More questions
What is Na2ZrSi2O7 used for?
wadeite (Na2ZrSi2O7) is used in geological research, mineralogical studies, and materials science research.
What is the band gap of Na2ZrSi2O7?
wadeite (Na2ZrSi2O7) has a DFT-computed band gap of 4.57 eV across 5 reported structures.
Is Na2ZrSi2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 4.57 eV it is an insulator / wide-band-gap material.
Is Na2ZrSi2O7 thermodynamically stable?
Yes — wadeite (Na2ZrSi2O7) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na2ZrSi2O7?
The lowest-energy reported polymorph of wadeite (Na2ZrSi2O7) is triclinic symmetry, space group P-1 (No. 2).
What is the density of Na2ZrSi2O7?
The computed density of the ground-state structure of wadeite (Na2ZrSi2O7) is 3.24 g/cm³.
How many polymorphs of Na2ZrSi2O7 are known?
5 structures of Na2ZrSi2O7 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Na2ZrSi2O7 contain?
wadeite (Na2ZrSi2O7) contains Na, O, Si, and Zr (4 elements).
Where does the data for Na2ZrSi2O7 come from?
Na2ZrSi2O7 data is cross-referenced from materials_project, cod, mpaloe.
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).
- mpaloe — Data from mpaloe.
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