SrCN2
SrCN2 is a thermodynamically stable, insulating strontium-based cyanamide compound.
About SrCN2
Strontium cyanamide is a thermodynamically stable compound that resides on the convex hull, indicating significant structural robustness. As a wide-band-gap insulator, it possesses electronic properties characteristic of materials that resist electrical conduction under standard conditions.
This compound is notable for its structural diversity, with numerous reported configurations across major materials databases. Its stability and insulating nature make it a subject of interest for researchers investigating the fundamental behavior of alkaline earth metal cyanamides.
Key Properties
Cross-validated computational properties for SrCN2, 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.
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 SrCN2. 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 SrCN2, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 3.79 | 0.0000 | -0.971 | — |
| Pnma (No. 62) | orthorhombic | 3.60 | 0.0000 | -11.830 | 3.17 |
| — | — | 3.49 | 0.0000 | -0.963 | — |
| R-3m (No. 166) | trigonal | 3.21 | 0.0005 | -11.829 | 3.07 |
| R-3m (No. 166) | trigonal | 3.23 | 0.0025 | -0.968 | — |
| — | — | 3.77 | 0.0055 | -0.957 | — |
| I4/mcm (No. 140) | tetragonal | — | — | — | 5.19 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.20 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.12 |
| R-3m (No. 166) | trigonal | — | — | — | 3.10 |
| R-3m (No. 166) | trigonal | — | — | — | 3.01 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.10 |
Frequently Asked Questions
Common questions about SrCN2, answered from cross-validated data.
What is SrCN2?
SrCN2 is a thermodynamically stable, insulating strontium-based cyanamide compound.
What is the band gap of SrCN2?
Is SrCN2 a metal, semiconductor, or insulator?
Is SrCN2 thermodynamically stable?
What is the crystal structure of SrCN2?
What is the density of SrCN2?
How many polymorphs of SrCN2 are known?
What elements does SrCN2 contain?
Where does the data for SrCN2 come from?
How It Compares
As a distinct member of the cyanamide family, SrCN2 represents a stable, insulating framework that serves as a foundational reference point for understanding the structural and electronic trends within this class of materials.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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