Ferroaluminate　cement　is　widely　used　in　marine　engineering　applications　owing　to　the　remarkable　durability　and　strength　of　its　main　hydrate,　Al(Fe)-ettringite.　The　structure　and　performance　of　Al(Fe)-ettringite　still　require　extensive　exploration.　An　Al(Fe)-ettringite　molecular　model　containing　different　Fe　contents　(0%,　25%,　50%,　and　75%)　was　developed　via　Materials　Studio.　Radial　distribution　functions,　time-correlated　functions,　and　mean　square　displacement　were　used　to　analyze　the　structure　of　Al(Fe)-ettringite,　after　which　Al(Fe)-　ettringite　was　prepared　using　a　coprecipitation　method.　The　hydration　of　Al(Fe)-ye＇elimite,　the　nanoindentation　testing,　and　compressive　strength　of　four　ettringite　types　were　assessed　to　facilitate　a　comparison　with　the　simulation　results.　Increasing　the　Fe　content　resulted　in　increased　lattice　size　and　density.　Fe　atoms　mainly　reacted　with　Ohs　atoms　to　form　Fe-Ohs　bonds,　resulting　in　an　increased　Fe-Ohs　bond　length,　with　the　Fe　atom　density　resulting　in　volume　expansion　and　increased　density　in　Al(Fe)-ettringite.　At　25%　Fe　content,　the　number　of　Hw-Ow　hydrogen　bonds　in　Al(Fe)-ettringite　was　1166.14,　the　MSD　value　was　1.53　&　Aring;2,　and　the　water　molecules　diffused　the　fastest.　The　improved　macromechanical　properties　obtained　by　adding　Fe　atoms　demonstrate　that　Fe　atom　substitution　can　enhance　the　ettringite　structure.　The　experimental　results　validated　the　simulation　results.