Encyclopedia of Crystallographic Prototypes

AFLOW Prototype: A5B_oC24_63_afg_c-001

If you are using this page, please cite:
H. Eckert, S. Divilov, M. J. Mehl, D. Hicks, A. C. Zettel, M. Esters. X. Campilongo and S. Curtarolo, The AFLOW Library of Crystallographic Prototypes: Part 4. Submitted to Computational Materials Science.

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η-FeAl Structure: A5B_oC24_63_afg_c-001





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Prototype AlFe
AFLOW prototype label A5B_oC24_63_afg_c-001
ICSD 105132
Pearson symbol oC24
Space group number 63
Space group symbol
AFLOW prototype command aflow --proto=A5B_oC24_63_afg_c-001
--params=

  • The Al-I (4a) sites are occupied 34% of the time, while the Al-III (8g) sites are 24% occupied, giving a stoichiometry near FeAl.
  • We have shifted the origin to move the Al-I atom from the (4b) site in (Burkhardt, 1994) to the (4a) site.


Basis vectors

Lattice coordinates Cartesian coordinates Wyckoff position Atom type
= = (4a) Al I
= = (4a) Al I
= = (4c) Fe I
= = (4c) Fe I
= = (8f) Al II
= = (8f) Al II
= = (8f) Al II
= = (8f) Al II
= = (8g) Al III
= = (8g) Al III
= = (8g) Al III
= = (8g) Al III

References

  • U. Burkhardt, Y. Grin, M. Ellner, and K. Peters, Structure refinement of the iron-aluminium phase with the approximate composition FeAl, Acta Crystallogr. Sect. B 50, 313–316 (1994), doi:10.1107/S0108768193013989.

Found in

  • T. Tsukahara, N. Takata, S. Kobayashi, and M. Takeyama, Mechanical Properties of FeAl and FeAl Intermetallic Phases at Ambient Temperature, Tetsu-to-Hagane 102, 29–35 (2016), doi:10.2355/tetsutohagane.TETSU-2015-063.

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