Al-Fe-Si Intermetallic Phase Structural Data

Published: 2 June 2017| Version 1 | DOI: 10.17632/xc9m4nmntt.1
Tara Power


This dataset includes the VASP POSCAR file (input file containing structural data) for certain Al-Fe-Si intermetallic phases; specifically τ2, τ3, τ4, τ6 and τ11. The original structural file was downloaded from the Inorganic Crystal Structure Database (ICSD) [1] listings, but the amount of Aluminum and Silicon listed in ICSD files for the τ2, τ3, τ4, τ6 and τ11 phases were well over the stoichiometric limits obtained from their respective background literature sources [2, 3, 4, 5, 6, 7]. The files presented correct these differences. All files can be opened as a '.txt' file, or names of the files can be changed to "POSCAR" used directly as a POSCAR file in VASP. ---------------------------------------------------------------------------------------------------------------------------- [1] Inorganic Crystal Structure Database (ICSD) and FindIt Software, FIZ Karlsruhe, Germany and The National Institute of Standards and Technology (NIST) [2] R. Jeanneau, J.C. Viala, Zeitschrift Fuer Krist. - Cryst. Mater. 226 (2011) 805–813. [3] R.T. Fredrickson, D.C. Fredrickson, Inorg. Chem. 51 (2012) 10341–10349. [4] N. V. German, V.E. Zavodnik, T.I. Yanson, O.S. Zarechnyuk, Krystallografiya 34 (1989) 738–739. [5] C. Gueneau, C. Servant, F. D’Yvoire, N. Rodier, Acta Crystallogr. C 51 (1995) 177–179. [6] V. Hanson, B.C. Hauback, M. Sundberg, C. Romming, J. Gjonnes, Acta Crystallogr. B 54 (1998) 351–357. [7] N. V. German, N. V. Bel’skii, T.I. Yanson, O.S. Zarechnyuk, Krystallografiya 34 (1989) 735–737.



McMaster University


Density Functional Theory (DFT), Aluminum Alloys, Applied Computing in Physical Science, Ab Initio Simulation