NF3
NF3 has a DFT band gap of 0.43–6.01 eV across 7 reported structures in 1 space group; its reference structure is orthorhombic (Amm2 (No. 38)). Cross-validated across 2 computational databases.
FN
At a glance
Key Properties
Cross-validated computational properties for NF3, 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.
0.43–6.01 eV
Range across DFT structures · ground state: insulator
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.
Stable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
7
2 databases, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NF3. 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.
0.12 / 1.00
Trust tier: low
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.220 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.
—
Crystallography
Reported Structures
Lowest-energy structures reported for NF3, 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. |
|---|---|---|---|---|---|
| — | — | 6.01 | 0.0000 | -0.668 | — |
| Amm2 (No. 38) | orthorhombic | 0.00 | 0.2199 | 0.216 | — |
| — | — | 0.43 | 0.8840 | 0.216 | — |
| — | — | 1.59 | 1.1209 | 0.453 | — |
| — | — | 0.00 | 1.9628 | 1.295 | — |
| — | — | 0.00 | 2.0050 | 1.337 | — |
| — | — | 0.00 | 2.0846 | 1.416 | — |
Intellectual Property
Patent Landscape
14 patents reference NF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 7074378 | Process for the purification of NF3 | — | — |
| 7128885 | NF3 production reactor | — | — |
| 6199506 | Radio frequency supply circuit for in situ cleaning of plasma-enhanced chemical vapor deposition chamber using | — | — |
| 6107152 | Method of forming tungsten nitride comprising layers using NF.sub.3 as a nitrogen source gas | — | — |
| 8623148 | NF3 chamber clean additive | — | — |
| 5176889 | Method and apparatus for treatment of NF.sub.3 gas | — | — |
| 5910294 | Abatement of NF.sub.3 with metal oxalates | — | — |
| 4152406 | Self-clinkering NF.sub.4.sup.+ compositions for NF.sub.3 -F.sub.2 gas generators and method of producing same | — | — |
| 4163773 | Self-clinkering burning rate modifier for solid propellant NF.sub.3 -F.sub. 2 | — | — |
| 5401473 | Method and apparatus for treatment of NF.sub.3 gas | — | — |
Reference
Frequently Asked Questions
Common questions about NF3, answered from cross-validated data.
What is the band gap of NF3?
NF3 has a DFT-computed band gap of 0.43–6.01 eV across 7 reported structures. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is NF3 a metal, semiconductor, or insulator?
DFT predicts a wide band gap of up to 6.01 eV (an insulator or wide-band-gap material).
Is NF3 thermodynamically stable?
Yes — NF3 sits on the convex hull (energy above hull 0 eV/atom), i.e. stable.
What is the crystal structure of NF3?
The reference structure of NF3 is orthorhombic symmetry, space group Amm2 (No. 38).
How many polymorphs of NF3 are known?
7 structures of NF3 are reported across 2 databases, spanning 1 distinct space group.
What elements does NF3 contain?
NF3 contains F and N (2 elements).
Where does the data for NF3 come from?
NF3 data is cross-referenced from oqmd, jarvis.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
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