Na9ZrP4ClO16
Na9ZrP4ClO16 has a DFT band gap of 3.99 eV across 2 reported structures in 1 space group; its lowest-energy polymorph is triclinic (P1 (No. 1)). Cross-validated across 2 computational databases.
At a glance
Key Properties
Cross-validated computational properties for Na9ZrP4ClO16, aggregated across 2 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.
3.99 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.
2
2 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Na9ZrP4ClO16, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.99 | 0.0000 | -6.671 | 2.75 |
| P1 (No. 1) | — | — | — | — | — |
Reference
Frequently Asked Questions
Common questions about Na9ZrP4ClO16, answered from cross-validated data.
What is the band gap of Na9ZrP4ClO16?
Na9ZrP4ClO16 has a DFT-computed band gap of 3.99 eV across 2 reported structures.
More questions
Is Na9ZrP4ClO16 a metal, semiconductor, or insulator?
With a wide band gap up to 3.99 eV it is an insulator / wide-band-gap material.
Is Na9ZrP4ClO16 thermodynamically stable?
Yes — Na9ZrP4ClO16 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Na9ZrP4ClO16?
The lowest-energy reported polymorph of Na9ZrP4ClO16 is triclinic symmetry, space group P1 (No. 1).
What is the density of Na9ZrP4ClO16?
The computed density of the ground-state structure of Na9ZrP4ClO16 is 2.75 g/cm³.
How many polymorphs of Na9ZrP4ClO16 are known?
2 structures of Na9ZrP4ClO16 are reported across 2 databases, spanning 1 distinct space group.
What elements does Na9ZrP4ClO16 contain?
Na9ZrP4ClO16 contains Cl, Na, O, P, and Zr (5 elements).
Where does the data for Na9ZrP4ClO16 come from?
Na9ZrP4ClO16 data is cross-referenced from materials_project, jarvis.
Explore
Related Compounds
Other NASICON-Type Electrolytes in the database.
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).
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