Inorganic Solid Phases

Ba1−xKxFe2As2, x= 0.5 (K0.5Ba0.5Fe2As2) Crystal Structure

Get Access CIF Download help (pdf)

General Information

  • Phase Label(s): K0.5Ba0.5Fe2As2
  • Structure Class(es): BaAl4 family
  • Classification by Properties: antiferromagnet AFM, diamagnetic, metal, spin-density wave state SDW, supercond
  • Mineral Name(s): –
  • Pearson Symbol: tI10
  • Space Group: 139
  • Phase Prototype: Cu2TlSe2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Advanced Photon Source, XSD-SRS, 11-BM-B beamline (determination of structural parameters), X-rays, synchrotron; λ = 0.0413830 nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): arsenide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement, RP = 0.097; wRP = 0.131
  • Sample Detail(s): sample prepared from BaH2, FeAs, KH, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: K0.5Ba0.5Fe2As2
  • Alphabetic Formula: As2Ba0.5Fe2K0.5
  • Published Formula: Ba1−xKxFe2As2, x= 0.5
  • Refined Formula: As2Ba0.52Fe2K0.48
  • Wyckoff Sequence: 139,eda
  • Z Formula Units: 2
  • Density: ρ = 5.69 Mg·m−3
View 3D Interactive Structure

Cite this page

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

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1942454

  • 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)

    • Cite this content

    Download this citation

    Citation copied