BaN
Barium nitride is a binary chemical compound composed of barium and nitrogen. It is primarily studied in academic research settings as a precursor for the synthesis of more complex nitrogen-containing materials.
BaN
Overview
Key Properties
Cross-validated computational properties for BaN, 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.
Metallic / not reported
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.
0.517 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.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
72
4 databases, 15 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaN. 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.
1.00 / 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.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for BaN, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.5174 | -5.250 | 5.36 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.78 |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.17 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.04 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.70 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.91 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.92 |
| P-1 (No. 2) | Triclinic | — | — | — | 3.43 |
| P-1 (No. 2) | Triclinic | — | — | — | 4.78 |
| P1 (No. 1) | Triclinic | — | — | — | 4.26 |
| P1 (No. 1) | Triclinic | — | — | — | 4.95 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.16 |
Uses
Applications
Where BaN is used.
Materials science researchChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about BaN, answered from cross-validated data.
What is BaN?
Barium nitride is a binary chemical compound composed of barium and nitrogen. It is primarily studied in academic research settings as a precursor for the synthesis of more complex nitrogen-containing materials.
More questions
What is BaN used for?
BaN is used in materials science research and chemical synthesis precursor.
What is the band gap of BaN?
BaN is computed to be metallic (no band gap) in the reported DFT structures.
Is BaN a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is BaN thermodynamically stable?
BaN has a lowest energy above hull of 0.517 eV/atom (above hull).
What is the crystal structure of BaN?
The lowest-energy reported polymorph of BaN is cubic symmetry, space group Fm-3m (No. 225).
What is the density of BaN?
The computed density of the ground-state structure of BaN is 5.36 g/cm³.
How many polymorphs of BaN are known?
72 structures of BaN are reported across 4 databases, spanning 15 distinct space groups.
What elements does BaN contain?
BaN contains Ba and N (2 elements).
Where does the data for BaN come from?
BaN data is cross-referenced from materials_project, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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