[MSL]

New Crystal Structure Na₅P₂S₇Cl for Solid-State Sodium Batteries: AI Relaxation & Dataset

  As part of my ongoing research into computational materials discovery and solid-state energy storage, I have published a new crystal structural model: Na₅P₂S₇Cl.

 The crystal structure was generated and relaxed using the pre-trained CHGNet (Universal Graph Neural Network for Materials). The simulation achieved a total energy of -54.4377 eV and a per-atom energy of -3.6292 eV/atom, indicating high thermodynamic stability.

 Featuring a mixed-anion framework (S²⁻/Cl⁻), this compound represents a promising solid electrolyte candidate designed for high ionic conductivity in next-generation sodium-ion battery technology.

• Author: Geser Kurultaev
  
• Resource Type: Dataset / Scientific Preprint
  
• License: CC BY-NC-SA 4.0 (Open for non-commercial academic research)
  
• Official DOI: 10.5281/zenodo.21763403
  

The complete structural file (.txt / .cif equivalent) alongside the computational report are officially indexed and available for download on Zenodo.

 I welcome fellow researchers and other scholars to explore the dataset and cite the work in upcoming research.