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Non - SEO knowledge => Electronics => Topic started by: MSL on August 04, 2026, 06:14:54 AM
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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 (https://doi.org/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.