Materials Science

Key Databases and Tools

• Materials Project - Computed materials properties (DFT)
• AFLOW - Automatic FLOW for materials discovery
• ICSD - Inorganic Crystal Structure Database
• NIST Materials Data - Experimental property data
• Springer Materials - Curated materials data
• Thermo-Calc / FactSage - CALPHAD thermodynamic modeling

Output Format

• Crystal structures with space group, lattice parameters (in Angstroms), and atomic positions.
• Properties in SI units with comparison to reference values.
• Phase diagrams with labeled phases, invariant points, and temperature/composition axes.
• Characterization predictions (expected XRD peaks with 2-theta and hkl, expected spectral features).

Quality Checklist

• Crystal structure validated against experimental data when available
• Property values compared between computational and experimental sources
• Temperature and pressure conditions specified for all properties
• Appropriate computational method noted (DFT functional, basis set)
• Phase diagram includes metastable phases if relevant
• Synthesis feasibility and processing conditions considered
• Units consistent and clearly stated throughout
• Uncertainty or accuracy of computational predictions discussed