I am looking for the structure data of hexagonal AlTi2 and tetragonal phase Ti3Al5. The latter is described in space group P 4/mbm and should have lattice parameters of about a=11.43A and c=4.04A. ICSD and AMCSD do not list any entries about these modifications. Maybe, somebody has access to another source which contains the atomic description?
These phases can be found in Springer Materials database (subset Inorganic Solid Phases), for example:
http://materials.springer.com/isp/crystallographic/docs/sd_1903948
Unfortunately, I don't have access to this database. Good luck with searching.
Dear Sir,
These phases of Al and Ti alloys can be found in ICDD database or PCPDF database. As AlTi2 has hexagonal structure with space group P63/mmc and lattice constants a=7.85A, c=4.29A (PDF # 471410).
@D. Kumar: thanks, but I need if possible the crystal structure data for simulations. As far as I know PDF data (if not calculated from crystal structure data) only contain intensity data for phase identification.
Nevertheless, the lattice parameters given by you look unusual (at least for c) since c is commonly related to a_o=4.0 of the cubic modification: n*a_o*2/3*sqrt(3) (n..integer) (three-fold axis in cubic system). The phase descriptions I "own" for Ti2Al are a=5.775 or 2.9932 and c=4.638 or 13.5861, i.e. remarkably different.
Dear Gert,
Please get a look at
https://books.google.fr/books?id=dJUh4rdN41cC&pg=PA6&lpg=PA6&dq=Ti3Al5+crystal+structure&source=bl&ots=_zGxQ7Ewak&sig=yqvEoTRLx_WWOB6u3cJG4KuA_kc&hl=fr&sa=X&ved=0ahUKEwjKyrDStpvPAhWEnBoKHXedBUwQ6AEIUzAH#v=onepage&q=Ti3Al5%20crystal%20structure&f=false
the reference book is
from Wiley
Title : Gamma Titanium Aluminide Alloys: Science and Technology
Authors Fritz Appel,Jonathan David Heaton Paul,Michael Oehring
about page 10 and table 2, the Ti3Al5 phase is described as tetragonal 11.239 A and 4.038 A.
SG P4/mbm, (tP32).
Reference 26 by Braun & Ellner,2001; Metall. Transl. 32A, where I hope you can get more insights on the atom positions.
King regards
Daniel
Dear Daniel, unfortunately they do not say anything about the structure data, but at least the structure type (Ti3Ga5) is given. Unfortunately, I do not have any data from this phase as well.
In my FindIt database I found only the cubic form of AlTi2 and nothing about Al5Ti3 (only Al5Ti2). I'm sorry..
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