NaI3
NaI3 has a DFT band gap of 1.05 eV across 38 reported structures in 10 space groups; its reference structure is monoclinic (C2/m (No. 12)). Cross-validated across 3 computational databases.
INa
At a glance
Key Properties
Cross-validated computational properties for NaI3, 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.
1.05 eV
Range across DFT structures · ground state: narrow gap
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.
0.038 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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
38
3 databases, 10 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NaI3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.84 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.041 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, oqmd
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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Crystallography
Reported Structures
Lowest-energy structures reported for NaI3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.05 | 0.0377 | -0.646 | — |
| — | — | 0.00 | 0.0785 | -0.634 | — |
| — | — | 0.00 | 0.1816 | -0.530 | — |
| — | — | 0.00 | 0.3261 | -0.386 | — |
| — | — | 0.00 | 0.3600 | -0.352 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.38 |
| P1 (No. 1) | triclinic | — | — | — | 4.60 |
| P1 (No. 1) | triclinic | — | — | — | 3.71 |
| P1 (No. 1) | triclinic | — | — | — | 3.03 |
| P1 (No. 1) | triclinic | — | — | — | 3.67 |
| P1 (No. 1) | triclinic | — | — | — | 3.98 |
| P-1 (No. 2) | triclinic | — | — | — | 4.30 |
Reference
Frequently Asked Questions
Common questions about NaI3, answered from cross-validated data.
What is the band gap of NaI3?
NaI3 has a DFT-computed band gap of 1.05 eV across 38 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is NaI3 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 1.05 eV (a semiconductor). Measured gaps are typically larger.
Is NaI3 thermodynamically stable?
NaI3 has a lowest energy above hull of 0.038 eV/atom (metastable).
What is the crystal structure of NaI3?
The reference structure of NaI3 is monoclinic symmetry, space group C2/m (No. 12).
How many polymorphs of NaI3 are known?
38 structures of NaI3 are reported across 3 databases, spanning 10 distinct space groups.
What elements does NaI3 contain?
NaI3 contains I and Na (2 elements).
Where does the data for NaI3 come from?
NaI3 data is cross-referenced from jarvis, oqmd, mpaloe.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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