H16K4Na4O44Si12Zr4
wöhlerite · woehlerite
Wöhlerite is a complex silicate mineral containing zirconium and sodium, typically found in alkaline igneous rocks. It is primarily studied by geologists and mineralogists for its unique crystal structure and composition.
HKNaOSiZr
Overview
Key Properties
Cross-validated computational properties for wöhlerite, 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.
5.00 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)
1 DFT source
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
3
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for H16K4Na4O44Si12Zr4, 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. |
|---|---|---|---|---|---|
| Pna21 (No. 33) | orthorhombic | 5.00 | 0.0000 | -7.191 | 2.69 |
| No. 0 | unknown | — | — | — | 0.67 |
| — | — | — | — | — | 2.60 |
Uses
Applications
Where wöhlerite is used.
Geological researchMineralogical specimen collection
Reference
Frequently Asked Questions
Common questions about wöhlerite, answered from cross-validated data.
What is H16K4Na4O44Si12Zr4?
Wöhlerite is a complex silicate mineral containing zirconium and sodium, typically found in alkaline igneous rocks. It is primarily studied by geologists and mineralogists for its unique crystal structure and composition.
What is H16K4Na4O44Si12Zr4 used for?
wöhlerite (H16K4Na4O44Si12Zr4) is used in geological research and mineralogical specimen collection.
What is the band gap of H16K4Na4O44Si12Zr4?
wöhlerite (H16K4Na4O44Si12Zr4) has a DFT-computed band gap of 5.00 eV across 3 reported structures.
Is H16K4Na4O44Si12Zr4 a metal, semiconductor, or insulator?
With a wide band gap up to 5.00 eV it is an insulator / wide-band-gap material.
Is H16K4Na4O44Si12Zr4 thermodynamically stable?
Yes — wöhlerite (H16K4Na4O44Si12Zr4) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of H16K4Na4O44Si12Zr4?
The lowest-energy reported polymorph of wöhlerite (H16K4Na4O44Si12Zr4) is orthorhombic symmetry, space group Pna21 (No. 33).
What is the density of H16K4Na4O44Si12Zr4?
The computed density of the ground-state structure of wöhlerite (H16K4Na4O44Si12Zr4) is 2.69 g/cm³.
How many polymorphs of H16K4Na4O44Si12Zr4 are known?
3 structures of H16K4Na4O44Si12Zr4 are reported across 3 databases, spanning 2 distinct space groups.
What elements does H16K4Na4O44Si12Zr4 contain?
wöhlerite (H16K4Na4O44Si12Zr4) contains H, K, Na, O, Si, and Zr (6 elements).
Where does the data for H16K4Na4O44Si12Zr4 come from?
H16K4Na4O44Si12Zr4 data is cross-referenced from materials_project, cod, omat24.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
Analyze H16K4Na4O44Si12Zr4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →