Okay, first thing to keep in mind is that all of the
FW Mechanicum units and army lists are designed to be used in games of 30k and are balanced accordingly, though you may use them in regular
40k with your opponent's permission.
Secondly, the book you'll need is the Taghmata book, this one:
http://www.forgeworld.co.uk/en-GB/The-Horus-Heresy-Mechanicum-Taghmata-Army-List
Might be an idea to get this first so you have a good idea how you want to build your army and what models to get.
Thirdly, keep in mind that most of the models can be proxies as
40k units: Techthralls as Skitarii, Castellax as Kastellans, Thallax as Sicarians with a bit of converting etc. Good luck!