A High-Temperature Diffraction-Resistance Study of Chalcopyrite, CuFeS2

T. Erinc Engin, Anthony Vivian Powell, Steve Hull

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29 Citations (Scopus)


The electrical, magnetic and structural properties of synthetic chalcopyrite, CuFeS2, have been studied up to 873 K using DC resistance measurements performed in-situ during neutron powder diffraction experiments. Under ambient conditions the material adopts the accepted structural model for CuFeS2 in the space group I4¯2d, with the magnetic moment of the Fe3+ cations aligned along [001]. The electrical resistivity is around 0.3 O cm under ambient conditions, consistent with semiconductor character, and decreases slightly with increase in temperature until a more abrupt fall occurs in the region 750–800 K. This abrupt change in resistivity is accompanied by a structural transition to a cubic zinc blende structured phase (space group F4¯3m) in which Cu+ and Fe3+ cations are disordered over the same tetrahedral crystallographic sites and by a simultaneous loss of long-range magnetic order. The implications of these results are discussed in the context of previous studies of the chalcopyrite system.

Original languageEnglish
Pages (from-to)2272-2277
Number of pages6
JournalJournal of Solid State Chemistry
Issue number8
Publication statusPublished - Aug 2011


  • Neutron diffraction
  • Magnetism
  • Electrical properties
  • In-situ studies
  • Sulphides


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