BaCN2
barium cyanamide · barium carbodiimide
Barium cyanamide is a stable, semiconducting inorganic material primarily studied for its unique chemical structure and potential utility in materials research.
About barium cyanamide
Barium cyanamide is a distinct inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its semiconducting electronic character makes it an intriguing subject for researchers investigating the intersection of carbon-nitrogen frameworks and alkaline earth metals.
Due to its structural diversity, this material has been documented across multiple databases, highlighting its significance in solid-state chemistry. It serves as a foundational example for understanding the bonding and stability of metal cyanamides in various crystalline environments.
Key Properties
Cross-validated computational properties for barium cyanamide, 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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaCN2. 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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaCN2, 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. |
|---|---|---|---|---|---|
| — | — | 3.49 | 0.0000 | -0.893 | — |
| R-3m (No. 166) | trigonal | 2.87 | 0.0000 | -0.879 | — |
| R-3m (No. 166) | trigonal | 2.85 | 0.0000 | -7.930 | 3.55 |
| — | — | 3.18 | 0.0011 | -0.892 | — |
| — | — | 2.30 | 0.0555 | -0.837 | — |
| R-3c (No. 167) | trigonal | 2.25 | 0.0565 | -7.874 | 3.52 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 3.1447 | 2.266 | — |
| Pm (No. 6) | monoclinic | — | — | — | 5.61 |
| Pm (No. 6) | monoclinic | — | — | — | 2.67 |
| R-3m (No. 166) | trigonal | — | — | — | 3.50 |
| Pm (No. 6) | monoclinic | — | — | — | 3.16 |
| R-3m (No. 166) | trigonal | — | — | — | 3.64 |
Applications
Where barium cyanamide is used.
Frequently Asked Questions
Common questions about barium cyanamide, answered from cross-validated data.
What is BaCN2?
Barium cyanamide is a stable, semiconducting inorganic material primarily studied for its unique chemical structure and potential utility in materials research.
What is BaCN2 used for?
What is the band gap of BaCN2?
Is BaCN2 a metal, semiconductor, or insulator?
Is BaCN2 thermodynamically stable?
What is the crystal structure of BaCN2?
What is the density of BaCN2?
How many polymorphs of BaCN2 are known?
What elements does BaCN2 contain?
Where does the data for BaCN2 come from?
How It Compares
As a stable member of the metal cyanamide family, this compound represents a well-defined structural archetype. It serves as a primary reference point for studying the electronic and physical properties of alkaline earth cyanamides, providing a baseline for comparing the behavior of related metal-carbon-nitrogen systems.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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