Advances in structure prediction of inorganic compounds

Armel Le Bail

Advances in structure prediction of inorganic compounds

Materials Science 2007-05-23 v1

Authors: Armel Le Bail

Abstract

There is a huge and confusing literature about inorganic crystal structure prediction. The word "prediction" is used sometimes as meaning "structure determination" since the process described needs the knowledge of the chemical composition and of the cell parameters. Some clarifications are presented here together with a new software (GRINSP) and some of its predictions.

Keywords

structure prediction inorganic compounds crystal structure GRINSP software structure determination

Cite

@article{arxiv.cond-mat/0606025,
  title  = {Advances in structure prediction of inorganic compounds},
  author = {Armel Le Bail},
  journal= {arXiv preprint arXiv:cond-mat/0606025},
  year   = {2007}
}

Comments

15 pages

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