N6Rb2
This compound is a rubidium azide derivative that exists as an inorganic salt. It is primarily studied in academic research settings to explore the structural properties of alkali metal nitrogen compounds.
NRb
Overview
Key Properties
Cross-validated computational properties for N6Rb2, aggregated across 4 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.
1.78–4.16 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)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for N6Rb2, 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. |
|---|---|---|---|---|---|
| I4/mcm (No. 140) | tetragonal | 4.16 | 0.0000 | -6.639 | 2.83 |
| P4/mmm (No. 123) | tetragonal | 3.75 | 0.0193 | -6.620 | 2.71 |
| Amm2 (No. 38) | orthorhombic | 1.78 | 0.7966 | -5.842 | 2.66 |
| — | — | — | — | — | 2.69 |
| — | — | — | — | — | 2.34 |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
Uses
Applications
Where N6Rb2 is used.
Fundamental materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about N6Rb2, answered from cross-validated data.
What is N6Rb2?
This compound is a rubidium azide derivative that exists as an inorganic salt. It is primarily studied in academic research settings to explore the structural properties of alkali metal nitrogen compounds.
More questions
What is N6Rb2 used for?
N6Rb2 is used in fundamental materials science research and solid-state chemistry studies.
What is the band gap of N6Rb2?
N6Rb2 has a DFT-computed band gap of 1.78–4.16 eV across 13 reported structures.
Is N6Rb2 a metal, semiconductor, or insulator?
With a wide band gap up to 4.16 eV it is an insulator / wide-band-gap material.
Is N6Rb2 thermodynamically stable?
Yes — N6Rb2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of N6Rb2?
The lowest-energy reported polymorph of N6Rb2 is tetragonal symmetry, space group I4/mcm (No. 140).
What is the density of N6Rb2?
The computed density of the ground-state structure of N6Rb2 is 2.83 g/cm³.
How many polymorphs of N6Rb2 are known?
13 structures of N6Rb2 are reported across 4 databases, spanning 3 distinct space groups.
What elements does N6Rb2 contain?
N6Rb2 contains N and Rb (2 elements).
Where does the data for N6Rb2 come from?
N6Rb2 data is cross-referenced from materials_project, omat24, aflow, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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