Permanent magnets (PMs) are a key component of modern energy technologies, including electric vehicles and wind turbines, and are therefore central to the ongoing green energy transition. However, currently used high-performance PMs rely heavily on rare-earth elements, which present challenges related to supply security, cost, and environmental impact. This motivates the search for rare-earth-free alternatives based on abundant elements. In this project, we focus on MnAl-based alloys as promising rare-earth-free magnetic materials. In particular, the tetragonal τ-phase of MnAl exhibits favourable magnetic properties, but remains difficult to stabilise and control due to its metastability and sensitivity to composition, defects, and processing conditions. The aim of this project is to investigate the role of interstitial elements (such as carbon), substitutional alloying, and defects on the structural stability and magnetic properties of MnAl using first-principles methods. This work represents the initial stage of a new collaboration between Uppsala University (Sweden) and North-West University (South Africa), within a broader framework supported by the South Africa-Sweden University Forum (SASUF). From the South African side, Prof. Kingsley Onyebuchi Obodo (University of KwaZulu-Natal) and his PhD student, Dereje Fufa (Addis Ababa University, Ethiopia), will be actively involved in the project. The project will serve both as a scientific investigation and as a training platform in computational materials science for sustainable magnetic materials. The present study is also intended as a pilot project supporting a planned application for seed funding within SASUF, involving a broader consortium of researchers from Sweden and South Africa, including experimental partners working on alloy synthesis and characterisation. In this context, the computational results obtained here will directly inform and guide experimental efforts, enabling a tightly integrated theory-experiment workflow in future stages of the collaboration. Density functional theory (DFT) calculations will initially be carried out using the Quantum Espresso package, which is readily available on Swedish national supercomputing resources and accessible to all project partners. This ensures an efficient and inclusive start to the collaboration, particularly for the training of the involved PhD student. For selected systems requiring higher precision – such as magnetocrystalline anisotropy calculations – complementary calculations using the VASP code will be performed through the Uppsala University partner, who holds an active license. The resulting magnetic exchange interactions will be used as input for atomistic spin dynamics simulations with UppASD to estimate finite-temperature magnetic properties. The project is expected to provide insight into stabilisation mechanisms in MnAl-based alloys and to establish a foundation for future, larger-scale collaborative studies.