Nitrogen Clathrate Hydrate Stability from DFT Calculations

A 2026 study by L. Martin-Gondre investigates the thermodynamic stability of N2 clathrate hydrates in sI and sII structures at 0 K. The dataset contains results from density functional theory calculations using several exchange-correlation functionals, analyzing properties like lattice parameters, bulk moduli, and convex-hull energies. It provides a first-principles framework for understanding hydrate stability under pressure.

Use Cases

• Compare lattice parameters and bulk moduli (B0) for sI and sII N2 hydrates across different DFT functionals like revPBE-D3(0).
• Analyze the impact of cage occupancy (single vs. double) on the thermodynamic stability and convex-hull results of the hydrate structures.
• Model the pressure-dependent stability transition from sI to sII hydrates using provided energetic data and framework strain metrics.
• Benchmark DFT functional performance against experimental data for clathrate hydrate properties.

Strengths

• Data is derived from first-principles density functional theory calculations, providing a controlled theoretical baseline.
• Analysis covers multiple structural types (sI, sII), cage occupancies, and pressures up to ~0.8 GPa.
• Specific functional (revPBE-D3(0)) is identified as best reproducing key experimental properties.

Limitations

• Dataset is very small at 34.9 KB, indicating limited scope and likely a small number of calculated data points.
• All calculations are performed at T = 0 K, limiting direct applicability to finite-temperature systems without extension.
• No experimental validation data is included within the dataset itself.

Provenance

Source

L. Martin-Gondre via figshare.

Collection Method

Generated via computational density functional theory calculations.

Time Range

The study presents theoretical results, not a time-series; calculations are for a state at T = 0 K.

Freshness

Last updated in April 2026, indicating recent computational work.