Inorganic Solid Phases

CuFeS2 Crystal Structure

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General Information

  • Phase Label(s): CuFeS2 rt
  • Structure Class(es): normal adamantane structure
  • Classification by Properties: antiferromagnet AFM, metal, semiconductor
  • Mineral Name(s): chalcopyrite
  • Pearson Symbol: tI16
  • Space Group: 122
  • Phase Prototype: CuFeS2
  • Measurement Detail(s): photographs (determination of cell and structural parameters), X-rays, Zn Kβ; λ = 0.129522 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, trial-and-error
  • Sample Detail(s): chalcopyrite sample from U.S.A. Arkansas, Cherokee, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: CuFeS2
  • Alphabetic Formula: CuFeS2
  • Published Formula: CuFeS2
  • Refined Formula: CuFeS2
  • Wyckoff Sequence: 122,dba
  • Z Formula Units: 4
  • Density: ρ = 4.31 Mg·m−3
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Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1827106

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

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