In our work of Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery, we developed a computational dataset with 425 Tenary MAX materials that can potentially be intercalation host of Al-ion

The phase diagrams of all screened compounds can be illustrated by the phase diagrams under ./PhaseDiagrams

The diffusion pathways of a shortlist of 44 MAX phases that have reasonable energy above hull are calculated with NEB at both Aluminated and Dealuminated states in ./NEBProfiles

We also prepared interactive version of our dataset as

• All stability and diffusion barrier for AlM2X.
• All stability and diffusion barrier for AlM3X2.
• All stability and diffusion barrier for AlM4X3.

The raw data of Ehull values and Al diffusion barriers are hosted under ./RawData

• AlM2X.csv: Ehull values for AlM2X
• AlM2X_aluminated.csv: Calculated Al-ion diffusion barriers for aluminated states of AlM2X
• AlM2X_dealuminated.csv: Calculated Al-ion diffusion barriers for dealuminated states of AlM2X
• AlM3X2.csv: Ehull values for AlM3X2
• AlM3X2_aluminated.csv: Calculated Al-ion diffusion barriers for aluminated states of AlM3X2
• AlM3X2_dealuminated.csv: Calculated Al-ion diffusion barriers for dealuminated states of AlM3X2
• AlM4X3.csv: Ehull values for AlM4X3
• AlM4X3_aluminated.csv: Calculated Al-ion diffusion barriers for aluminated states of AlM4X3
• AlM4X3_dealuminated.csv: Calculated Al-ion diffusion barriers for dealuminated states of AlM4X3

We offer such dataset for promoting the transparency of research. Whenever our repo can be useful for you, please consider cite our paper

@article{Al-MAX,
  title={Computational investigation of MAX as intercalation host for rechargeable aluminum-ion battery},
  author={Wang, Lin and Wang, Jingyang and Ouyang, Bin},
  journal={Advanced Energy Materials},
  year={2023}
}